From cd4f187c9b5d1cc3bd3832b9a14ffe9d54fc9399 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 12 Oct 2020 14:30:00 +0200 Subject: [PATCH] xyz files --- mol/Ar.xyz | 3 +++ mol/B.xyz | 3 +++ mol/Be.xyz | 3 +++ mol/C.xyz | 3 +++ mol/F.xyz | 3 +++ mol/H.xyz | 3 +++ mol/He.xyz | 3 +++ mol/Li.xyz | 3 +++ mol/N.xyz | 3 +++ mol/Ne.xyz | 3 +++ mol/O.xyz | 3 +++ mol/Xe.xyz | 3 +++ mol/acetaldehyde.xyz | 9 +++++++++ mol/acetone.xyz | 12 ++++++++++++ mol/acetylene.xyz | 20 ++++++++++++++++++++ mol/acrolein.xyz | 10 ++++++++++ mol/allyl.xyz | 10 ++++++++++ mol/ammonia.xyz | 6 ++++++ mol/aza-naphthalene.xyz | 16 ++++++++++++++++ mol/bef.xyz | 4 ++++ mol/beh.xyz | 4 ++++ mol/benzene.xyz | 14 ++++++++++++++ mol/benzoquinone.xyz | 14 ++++++++++++++ mol/beryllium.xyz | 3 +++ mol/bh2.xyz | 5 +++++ mol/butadiene.xyz | 12 ++++++++++++ mol/carbon_dimer.xyz | 4 ++++ mol/carbon_monoxide.xyz | 4 ++++ mol/carbon_trimer.xyz | 5 +++++ mol/carbonylfluoride.xyz | 6 ++++++ mol/ccl2.xyz | 5 +++++ mol/cclf.xyz | 5 +++++ mol/cf2.xyz | 5 +++++ mol/ch.xyz | 4 ++++ mol/ch3.xyz | 6 ++++++ mol/cn.xyz | 4 ++++ mol/cno.xyz | 5 +++++ mol/co+.xyz | 4 ++++ mol/con.xyz | 5 +++++ mol/cyanoacetylene.xyz | 15 +++++++++++++++ mol/cyanoformaldehyde.xyz | 7 +++++++ mol/cyanogen.xyz | 13 +++++++++++++ mol/cyclopentadiene.xyz | 13 +++++++++++++ mol/cyclopentadienethione.xyz | 12 ++++++++++++ mol/cyclopentadienone.xyz | 12 ++++++++++++ mol/cyclopropene.xyz | 9 +++++++++ mol/cyclopropenethione.xyz | 8 ++++++++ mol/cyclopropenone.xyz | 8 ++++++++ mol/diacetylene.xyz | 8 ++++++++ mol/diazirine.xyz | 7 +++++++ mol/diazomethane.xyz | 15 +++++++++++++++ mol/difluorodiazirine.xyz | 7 +++++++ mol/dinitrogen.xyz | 4 ++++ mol/ethylene.xyz | 8 ++++++++ mol/f2bo.xyz | 6 ++++++ mol/f2bs.xyz | 6 ++++++ mol/formaldehyde.xyz | 6 ++++++ mol/formamide.xyz | 8 ++++++++ mol/formylfluoride.xyz | 6 ++++++ mol/furan.xyz | 11 +++++++++++ mol/glyoxal.xyz | 8 ++++++++ mol/h2.xyz | 4 ++++ mol/h2bo.xyz | 6 ++++++ mol/h2po.xyz | 6 ++++++ mol/h2ps.xyz | 6 ++++++ mol/hccl.xyz | 5 +++++ mol/hcf.xyz | 5 +++++ mol/hco.xyz | 5 +++++ mol/hcp.xyz | 5 +++++ mol/hexatriene.xyz | 16 ++++++++++++++++ mol/hoc.xyz | 5 +++++ mol/hpo.xyz | 5 +++++ mol/hps.xyz | 5 +++++ mol/hsif.xyz | 5 +++++ mol/hydrogen_chloride.xyz | 4 ++++ mol/hydrogen_sulfide.xyz | 5 +++++ mol/imidazole.xyz | 11 +++++++++++ mol/isobutene.xyz | 14 ++++++++++++++ mol/ketene.xyz | 15 +++++++++++++++ mol/maleimide.xyz | 12 ++++++++++++ mol/methanimine.xyz | 7 +++++++ mol/methylenecyclopropene.xyz | 10 ++++++++++ mol/naphthalene.xyz | 20 ++++++++++++++++++++ mol/nco.xyz | 5 +++++ mol/nh2.xyz | 5 +++++ mol/nitromethyl.xyz | 8 ++++++++ mol/nitrosomethane.xyz | 8 ++++++++ mol/nitroxyl.xyz | 5 +++++ mol/no.xyz | 4 ++++ mol/oh.xyz | 4 ++++ mol/ph2.xyz | 5 +++++ mol/propynal.xyz | 8 ++++++++ mol/pyrazine.xyz | 12 ++++++++++++ mol/pyridazine.xyz | 12 ++++++++++++ mol/pyridine.xyz | 13 +++++++++++++ mol/pyrimidine.xyz | 12 ++++++++++++ mol/pyrrole.xyz | 12 ++++++++++++ mol/sicl2.xyz | 5 +++++ mol/silylidene.xyz | 6 ++++++ mol/streptocyanine-c1.xyz | 10 ++++++++++ mol/streptocyanine-c3.xyz | 14 ++++++++++++++ mol/streptocyanine-c5.xyz | 18 ++++++++++++++++++ mol/tetrazine.xyz | 10 ++++++++++ mol/thioacetone.xyz | 12 ++++++++++++ mol/thioacrolein.xyz | 10 ++++++++++ mol/thioformaldehyde.xyz | 13 +++++++++++++ mol/thiophene.xyz | 11 +++++++++++ mol/thiopropynal.xyz | 8 ++++++++ mol/triazine.xyz | 11 +++++++++++ mol/vinyl.xyz | 7 +++++++ mol/water.xyz | 5 +++++ 111 files changed, 863 insertions(+) create mode 100644 mol/Ar.xyz create mode 100644 mol/B.xyz create mode 100644 mol/Be.xyz create mode 100644 mol/C.xyz create mode 100644 mol/F.xyz create mode 100644 mol/H.xyz create mode 100644 mol/He.xyz create mode 100644 mol/Li.xyz create mode 100644 mol/N.xyz create mode 100644 mol/Ne.xyz create mode 100644 mol/O.xyz create mode 100644 mol/Xe.xyz create mode 100644 mol/acetaldehyde.xyz create mode 100644 mol/acetone.xyz create mode 100644 mol/acetylene.xyz create mode 100644 mol/acrolein.xyz create mode 100644 mol/allyl.xyz create mode 100644 mol/ammonia.xyz create mode 100644 mol/aza-naphthalene.xyz create mode 100644 mol/bef.xyz create mode 100644 mol/beh.xyz create mode 100644 mol/benzene.xyz create mode 100644 mol/benzoquinone.xyz create mode 100644 mol/beryllium.xyz create mode 100644 mol/bh2.xyz create mode 100644 mol/butadiene.xyz create mode 100644 mol/carbon_dimer.xyz create mode 100644 mol/carbon_monoxide.xyz create mode 100644 mol/carbon_trimer.xyz create mode 100644 mol/carbonylfluoride.xyz create mode 100644 mol/ccl2.xyz create mode 100644 mol/cclf.xyz create mode 100644 mol/cf2.xyz create mode 100644 mol/ch.xyz create mode 100644 mol/ch3.xyz create mode 100644 mol/cn.xyz create mode 100644 mol/cno.xyz create mode 100644 mol/co+.xyz create mode 100644 mol/con.xyz create mode 100644 mol/cyanoacetylene.xyz create mode 100644 mol/cyanoformaldehyde.xyz create mode 100644 mol/cyanogen.xyz create mode 100644 mol/cyclopentadiene.xyz create mode 100644 mol/cyclopentadienethione.xyz create mode 100644 mol/cyclopentadienone.xyz create mode 100644 mol/cyclopropene.xyz create mode 100644 mol/cyclopropenethione.xyz create mode 100644 mol/cyclopropenone.xyz create mode 100644 mol/diacetylene.xyz create mode 100644 mol/diazirine.xyz create mode 100644 mol/diazomethane.xyz create mode 100644 mol/difluorodiazirine.xyz create mode 100644 mol/dinitrogen.xyz create mode 100644 mol/ethylene.xyz create mode 100644 mol/f2bo.xyz create mode 100644 mol/f2bs.xyz create mode 100644 mol/formaldehyde.xyz create mode 100644 mol/formamide.xyz create mode 100644 mol/formylfluoride.xyz create mode 100644 mol/furan.xyz create mode 100644 mol/glyoxal.xyz create mode 100644 mol/h2.xyz create mode 100644 mol/h2bo.xyz create mode 100644 mol/h2po.xyz create mode 100644 mol/h2ps.xyz create mode 100644 mol/hccl.xyz create mode 100644 mol/hcf.xyz create mode 100644 mol/hco.xyz create mode 100644 mol/hcp.xyz create mode 100644 mol/hexatriene.xyz create mode 100644 mol/hoc.xyz create mode 100644 mol/hpo.xyz create mode 100644 mol/hps.xyz create mode 100644 mol/hsif.xyz create mode 100644 mol/hydrogen_chloride.xyz create mode 100644 mol/hydrogen_sulfide.xyz create mode 100644 mol/imidazole.xyz create mode 100644 mol/isobutene.xyz create mode 100644 mol/ketene.xyz create mode 100644 mol/maleimide.xyz create mode 100644 mol/methanimine.xyz create mode 100644 mol/methylenecyclopropene.xyz create mode 100644 mol/naphthalene.xyz create mode 100644 mol/nco.xyz create mode 100644 mol/nh2.xyz create mode 100644 mol/nitromethyl.xyz create mode 100644 mol/nitrosomethane.xyz create mode 100644 mol/nitroxyl.xyz create mode 100644 mol/no.xyz create mode 100644 mol/oh.xyz create mode 100644 mol/ph2.xyz create mode 100644 mol/propynal.xyz create mode 100644 mol/pyrazine.xyz create mode 100644 mol/pyridazine.xyz create mode 100644 mol/pyridine.xyz create mode 100644 mol/pyrimidine.xyz create mode 100644 mol/pyrrole.xyz create mode 100644 mol/sicl2.xyz create mode 100644 mol/silylidene.xyz create mode 100644 mol/streptocyanine-c1.xyz create mode 100644 mol/streptocyanine-c3.xyz create mode 100644 mol/streptocyanine-c5.xyz create mode 100644 mol/tetrazine.xyz create mode 100644 mol/thioacetone.xyz create mode 100644 mol/thioacrolein.xyz create mode 100644 mol/thioformaldehyde.xyz create mode 100644 mol/thiophene.xyz create mode 100644 mol/thiopropynal.xyz create mode 100644 mol/triazine.xyz create mode 100644 mol/vinyl.xyz create mode 100644 mol/water.xyz diff --git a/mol/Ar.xyz b/mol/Ar.xyz new file mode 100644 index 0000000..38d5a65 --- /dev/null +++ b/mol/Ar.xyz @@ -0,0 +1,3 @@ +1 + +Ar 0.0 0.0 0.0 diff --git a/mol/B.xyz b/mol/B.xyz new file mode 100644 index 0000000..a50c82e --- /dev/null +++ b/mol/B.xyz @@ -0,0 +1,3 @@ +1 + +B 0.0 0.0 0.0 diff --git a/mol/Be.xyz b/mol/Be.xyz new file mode 100644 index 0000000..17a13f4 --- /dev/null +++ b/mol/Be.xyz @@ -0,0 +1,3 @@ +1 + +Be 0.0 0.0 0.0 diff --git a/mol/C.xyz b/mol/C.xyz new file mode 100644 index 0000000..2ed9fd4 --- /dev/null +++ b/mol/C.xyz @@ -0,0 +1,3 @@ +1 + +C 0.0 0.0 0.0 diff --git a/mol/F.xyz b/mol/F.xyz new file mode 100644 index 0000000..e260bf9 --- /dev/null +++ b/mol/F.xyz @@ -0,0 +1,3 @@ +1 + +F 0.0 0.0 0.0 diff --git a/mol/H.xyz b/mol/H.xyz new file mode 100644 index 0000000..5f1ef83 --- /dev/null +++ b/mol/H.xyz @@ -0,0 +1,3 @@ +1 + +H 0.0 0.0 0.0 diff --git a/mol/He.xyz b/mol/He.xyz new file mode 100644 index 0000000..71256b0 --- /dev/null +++ b/mol/He.xyz @@ -0,0 +1,3 @@ +1 + +He 0.0 0.0 0.0 diff --git a/mol/Li.xyz b/mol/Li.xyz new file mode 100644 index 0000000..be3c65f --- /dev/null +++ b/mol/Li.xyz @@ -0,0 +1,3 @@ +1 + +Li 0.0 0.0 0.0 diff --git a/mol/N.xyz b/mol/N.xyz new file mode 100644 index 0000000..538deb2 --- /dev/null +++ b/mol/N.xyz @@ -0,0 +1,3 @@ +1 + +N 0.0 0.0 0.0 diff --git a/mol/Ne.xyz b/mol/Ne.xyz new file mode 100644 index 0000000..3f79756 --- /dev/null +++ b/mol/Ne.xyz @@ -0,0 +1,3 @@ +1 + +Ne 0.0 0.0 0.0 diff --git a/mol/O.xyz b/mol/O.xyz new file mode 100644 index 0000000..e1767a5 --- /dev/null +++ b/mol/O.xyz @@ -0,0 +1,3 @@ +1 + +O 0.0 0.0 0.0 diff --git a/mol/Xe.xyz b/mol/Xe.xyz new file mode 100644 index 0000000..d50c49c --- /dev/null +++ b/mol/Xe.xyz @@ -0,0 +1,3 @@ +1 + +Xe 0.0 0.0 0.0 diff --git a/mol/acetaldehyde.xyz b/mol/acetaldehyde.xyz new file mode 100644 index 0000000..fdf962a --- /dev/null +++ b/mol/acetaldehyde.xyz @@ -0,0 +1,9 @@ +7 +Acetaldehyde,^1A^\prime,CC3,aug-cc-pVTZ +C -0.00124094 0.00000000 0.46104598 +C -0.93054640 0.00000000 -0.71424991 +O 1.20624568 0.00000000 0.38083840 +H -0.49162964 0.00000000 1.44957198 +H -1.57671241 0.87868017 -0.66257994 +H -1.57671241 -0.87868017 -0.66257994 +H -0.37065389 0.00000000 -1.64609256 \ No newline at end of file diff --git a/mol/acetone.xyz b/mol/acetone.xyz new file mode 100644 index 0000000..914997b --- /dev/null +++ b/mol/acetone.xyz @@ -0,0 +1,12 @@ +10 +Acetone,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.09952607 +C 0.00000000 1.28064878 -0.69726875 +C 0.00000000 -1.28064878 -0.69726875 +O 0.00000000 0.00000000 1.31378347 +H 0.00000000 2.13623936 -0.02743854 +H 0.00000000 -2.13623936 -0.02743854 +H 0.87875832 1.31458483 -1.34408516 +H -0.87875832 1.31458483 -1.34408516 +H 0.87875832 -1.31458483 -1.34408516 +H -0.87875832 -1.31458483 -1.34408516 \ No newline at end of file diff --git a/mol/acetylene.xyz b/mol/acetylene.xyz new file mode 100644 index 0000000..701bf31 --- /dev/null +++ b/mol/acetylene.xyz @@ -0,0 +1,20 @@ +4 +Acetylene,^1\Sigma_g,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.60351788 +C 0.00000000 0.00000000 -0.60351788 +H 0.00000000 0.00000000 1.66166429 +H 0.00000000 0.00000000 -1.66166429 + +4 +Acetylene,^1A_u,CC3,aug-cc-pVTZ +C 0.68564316 0.00000000 -0.00976886 +C -0.68564316 0.00000000 0.00976886 +H 1.28028433 0.00000000 0.90426692 +H -1.28028433 0.00000000 -0.90426692 + +4 +Acetylene,^1A_2,CC3,aug-cc-pVTZ +C 0.00000000 0.67117931 -0.06205209 +C 0.00000000 -0.67117931 -0.06205209 +H 0.00000000 1.41439715 0.73888624 +H 0.00000000 -1.41439715 0.73888624 \ No newline at end of file diff --git a/mol/acrolein.xyz b/mol/acrolein.xyz new file mode 100644 index 0000000..329b557 --- /dev/null +++ b/mol/acrolein.xyz @@ -0,0 +1,10 @@ +8 +Acrolein,^1A^\prime,CC3,aug-cc-pVTZ +C -0.59080028 -0.36168618 0.00000000 +C 0.63844091 0.44299839 0.00000000 +C 1.83535092 -0.15278741 0.00000000 +O -1.71276891 0.10153431 0.00000000 +H -0.42659017 -1.45390030 0.00000000 +H 0.52229692 1.51669338 0.00000000 +H 2.75664742 0.40981367 0.00000000 +H 1.91007339 -1.23298686 0.00000000 \ No newline at end of file diff --git a/mol/allyl.xyz b/mol/allyl.xyz new file mode 100644 index 0000000..c8cefb4 --- /dev/null +++ b/mol/allyl.xyz @@ -0,0 +1,10 @@ +8 +Allyl,^2A_2,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.43948555 +C 0.00000000 1.22230000 -0.20491245 +C 0.00000000 -1.22230000 -0.20491245 +H 0.00000000 0.00000000 1.52163355 +H 0.00000000 2.14865500 0.34693155 +H 0.00000000 -2.14865500 0.34693155 +H 0.00000000 1.27563400 -1.28433045 +H 0.00000000 -1.27563400 -1.28433045 \ No newline at end of file diff --git a/mol/ammonia.xyz b/mol/ammonia.xyz new file mode 100644 index 0000000..c4bae6c --- /dev/null +++ b/mol/ammonia.xyz @@ -0,0 +1,6 @@ +4 +Ammonia,^1A_1,CC3,aug-cc-pVTZ +N 0.06775910 0.00000000 0.00000000 +H -0.31382291 0.46874559 -0.81189118 +H -0.31382291 -0.93749118 0.00000000 +H -0.31382291 0.46874559 0.81189118 diff --git a/mol/aza-naphthalene.xyz b/mol/aza-naphthalene.xyz new file mode 100644 index 0000000..1dfac7f --- /dev/null +++ b/mol/aza-naphthalene.xyz @@ -0,0 +1,16 @@ +14 +Aza-naphthalene,^1A_g,CC3/cc-pVTZ +C 0.00000000 0.70770032 0.00000000 +C 0.00000000 -0.70770032 0.00000000 +C 2.25666080 0.70974464 0.00000000 +C -2.25666080 0.70974464 0.00000000 +C 2.25666080 -0.70974464 0.00000000 +C -2.25666080 -0.70974464 0.00000000 +N 1.15520116 1.42251481 0.00000000 +N -1.15520116 1.42251481 0.00000000 +N 1.15520116 -1.42251481 0.00000000 +N -1.15520116 -1.42251481 0.00000000 +H 3.19442032 1.24604053 0.00000000 +H -3.19442032 1.24604053 0.00000000 +H 3.19442032 -1.24604053 0.00000000 +H -3.19442032 -1.24604053 0.00000000 \ No newline at end of file diff --git a/mol/bef.xyz b/mol/bef.xyz new file mode 100644 index 0000000..539c732 --- /dev/null +++ b/mol/bef.xyz @@ -0,0 +1,4 @@ +2 +\ce{BeF},^2\Sigma^+,CC3,aug-cc-pVTZ +Be 0.00000000 0.00000000 -0.94160200 +F 0.00000000 0.00000000 0.41849000 diff --git a/mol/beh.xyz b/mol/beh.xyz new file mode 100644 index 0000000..6db8aba --- /dev/null +++ b/mol/beh.xyz @@ -0,0 +1,4 @@ +2 +\ce{BeH},^2\Sigma^+,CC3,aug-cc-pVTZ +Be 0.00000000 0.00000000 0.13284452 +H 0.00000000 0.00000000 -1.18792348 \ No newline at end of file diff --git a/mol/benzene.xyz b/mol/benzene.xyz new file mode 100644 index 0000000..4b49a6a --- /dev/null +++ b/mol/benzene.xyz @@ -0,0 +1,14 @@ +12 +Benzene,^1A_{1g},CC3,aug-cc-pVTZ +C 0.00000000 1.39250319 0.00000000 +C -1.20594314 0.69625160 0.00000000 +C -1.20594314 -0.69625160 0.00000000 +C 0.00000000 -1.39250319 0.00000000 +C 1.20594314 -0.69625160 0.00000000 +C 1.20594314 0.69625160 0.00000000 +H -2.14171677 1.23652075 0.00000000 +H -2.14171677 -1.23652075 0.00000000 +H 0.00000000 -2.47304151 0.00000000 +H 2.14171677 -1.23652075 0.00000000 +H 2.14171677 1.23652075 0.00000000 +H 0.00000000 2.47304151 0.00000000 \ No newline at end of file diff --git a/mol/benzoquinone.xyz b/mol/benzoquinone.xyz new file mode 100644 index 0000000..7bd7658 --- /dev/null +++ b/mol/benzoquinone.xyz @@ -0,0 +1,14 @@ +12 +Benzoquinone,^1A_g,CC3,aug-cc-pVTZ +C 1.43654376 0.00000000 0.00000000 +C -1.43654376 0.00000000 0.00000000 +C 0.67018012 1.26325165 0.00000000 +C 0.67018012 -1.26325165 0.00000000 +C -0.67018012 1.26325165 0.00000000 +C -0.67018012 -1.26325165 0.00000000 +O 2.65968513 0.00000000 0.00000000 +O -2.65968513 0.00000000 0.00000000 +H 1.25530716 2.17131386 0.00000000 +H 1.25530716 -2.17131386 0.00000000 +H -1.25530716 2.17131386 0.00000000 +H -1.25530716 -2.17131386 0.00000000 \ No newline at end of file diff --git a/mol/beryllium.xyz b/mol/beryllium.xyz new file mode 100644 index 0000000..b281070 --- /dev/null +++ b/mol/beryllium.xyz @@ -0,0 +1,3 @@ +1 +Beryllium,^1S +Be 0.00000000 0.00000000 0.00000000 diff --git a/mol/bh2.xyz b/mol/bh2.xyz new file mode 100644 index 0000000..6215593 --- /dev/null +++ b/mol/bh2.xyz @@ -0,0 +1,5 @@ +3 +\ce{BH2},^2A_1,CC3,aug-cc-pVTZ +B 0.00000000 0.00000000 0.07929680 +H 0.00000000 1.06427600 -0.43311221 +H 0.00000000 -1.06427600 -0.43311221 \ No newline at end of file diff --git a/mol/butadiene.xyz b/mol/butadiene.xyz new file mode 100644 index 0000000..f2069d8 --- /dev/null +++ b/mol/butadiene.xyz @@ -0,0 +1,12 @@ +10 +Butadiene,^1A_g,CC3,aug-cc-pVTZ +C 0.60673471 0.00000000 0.39936380 +C -0.60673471 0.00000000 -0.39936380 +C 1.84223863 0.00000000 -0.11897388 +C -1.84223863 0.00000000 0.11897388 +H 0.48033933 0.00000000 1.47579018 +H -0.48033933 0.00000000 -1.47579018 +H 1.99778057 0.00000000 -1.19009558 +H -1.99778057 0.00000000 1.19009558 +H 2.71819794 0.00000000 0.51257105 +H -2.71819794 0.00000000 -0.51257105 \ No newline at end of file diff --git a/mol/carbon_dimer.xyz b/mol/carbon_dimer.xyz new file mode 100644 index 0000000..3a435e6 --- /dev/null +++ b/mol/carbon_dimer.xyz @@ -0,0 +1,4 @@ +2 +Carbon dimer,^1\Sigma_g^+,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.62402126 +C 0.00000000 0.00000000 -0.62402126 \ No newline at end of file diff --git a/mol/carbon_monoxide.xyz b/mol/carbon_monoxide.xyz new file mode 100644 index 0000000..6b45b71 --- /dev/null +++ b/mol/carbon_monoxide.xyz @@ -0,0 +1,4 @@ +2 +Carbon monoxide,^1\Sigma^+,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -0.66116488 +O 0.00000000 0.00000000 0.47237899 \ No newline at end of file diff --git a/mol/carbon_trimer.xyz b/mol/carbon_trimer.xyz new file mode 100644 index 0000000..290a3c1 --- /dev/null +++ b/mol/carbon_trimer.xyz @@ -0,0 +1,5 @@ +3 +Carbon trimer,^1\Sigma_g^+,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.00000000 +C 0.00000000 0.00000000 1.29831307 +C 0.00000000 0.00000000 -1.29831307 \ No newline at end of file diff --git a/mol/carbonylfluoride.xyz b/mol/carbonylfluoride.xyz new file mode 100644 index 0000000..50d7893 --- /dev/null +++ b/mol/carbonylfluoride.xyz @@ -0,0 +1,6 @@ +4 +Carbonylfluoride,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -0.16220675 +O 0.00000000 0.00000000 -1.33601124 +F 0.00000000 1.05970360 0.61386164 +F 0.00000000 -1.05970360 0.61386164 \ No newline at end of file diff --git a/mol/ccl2.xyz b/mol/ccl2.xyz new file mode 100644 index 0000000..6499127 --- /dev/null +++ b/mol/ccl2.xyz @@ -0,0 +1,5 @@ +3 +\ce{CCl2},^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -0.85155553 +Cl 0.00000000 1.40422788 0.14606856 +Cl 0.00000000 -1.40422788 0.14606856 \ No newline at end of file diff --git a/mol/cclf.xyz b/mol/cclf.xyz new file mode 100644 index 0000000..822f8ba --- /dev/null +++ b/mol/cclf.xyz @@ -0,0 +1,5 @@ +3 +\ce{CClF},^1A^\prime,CC3,aug-cc-pVTZ +C 0.15756826 0.00000000 0.78301862 +F 1.14821011 0.00000000 -0.05593339 +Cl -1.30577836 0.00000000 -0.17368824 \ No newline at end of file diff --git a/mol/cf2.xyz b/mol/cf2.xyz new file mode 100644 index 0000000..f987a96 --- /dev/null +++ b/mol/cf2.xyz @@ -0,0 +1,5 @@ +3 +\ce{CF2},^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -0.60416558 +F 0.00000000 1.03089339 0.19110948 +F 0.00000000 -1.03089339 0.19110948 \ No newline at end of file diff --git a/mol/ch.xyz b/mol/ch.xyz new file mode 100644 index 0000000..f2e0bda --- /dev/null +++ b/mol/ch.xyz @@ -0,0 +1,4 @@ +2 +\ce{CH},^2\Pi,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -0.08596945 +H 0.00000000 0.00000000 1.02362355 \ No newline at end of file diff --git a/mol/ch3.xyz b/mol/ch3.xyz new file mode 100644 index 0000000..b3d31ed --- /dev/null +++ b/mol/ch3.xyz @@ -0,0 +1,6 @@ +4 +\ce{CH3},^2A_2^{\prime\prime},CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.00000000 +H 0.00000000 0.00000000 1.07623800 +H 0.00000000 0.93205000 -0.53811900 +H 0.00000000 -0.93205000 -0.53811900 \ No newline at end of file diff --git a/mol/cn.xyz b/mol/cn.xyz new file mode 100644 index 0000000..b0fb871 --- /dev/null +++ b/mol/cn.xyz @@ -0,0 +1,4 @@ +2 +\ce{CN},^2\Sigma^+,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -0.62947686 +N 0.00000000 0.00000000 0.53943315 \ No newline at end of file diff --git a/mol/cno.xyz b/mol/cno.xyz new file mode 100644 index 0000000..2a571b6 --- /dev/null +++ b/mol/cno.xyz @@ -0,0 +1,5 @@ +3 +\ce{CNO},^2\Sigma^+,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.32654521 +N 0.00000000 0.00000000 -0.11854721 +O 0.00000000 0.00000000 1.09900979 \ No newline at end of file diff --git a/mol/co+.xyz b/mol/co+.xyz new file mode 100644 index 0000000..6685726 --- /dev/null +++ b/mol/co+.xyz @@ -0,0 +1,4 @@ +2 +\ce{CO+},^2\Sigma^+,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -0.63672810 +O 0.00000000 0.00000000 0.47769790 \ No newline at end of file diff --git a/mol/con.xyz b/mol/con.xyz new file mode 100644 index 0000000..4a3161e --- /dev/null +++ b/mol/con.xyz @@ -0,0 +1,5 @@ +3 +\ce{CON},,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.29152344 +O 0.00000000 0.00000000 -0.10824635 +N 0.00000000 0.00000000 1.23042072 \ No newline at end of file diff --git a/mol/cyanoacetylene.xyz b/mol/cyanoacetylene.xyz new file mode 100644 index 0000000..c16ac7a --- /dev/null +++ b/mol/cyanoacetylene.xyz @@ -0,0 +1,15 @@ +5 +Cyanoacetylene,^1\Sigma^+,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.90038216 +C 0.00000000 0.00000000 -0.69160236 +C 0.00000000 0.00000000 0.68200486 +N 0.00000000 0.00000000 1.84519972 +H 0.00000000 0.00000000 -2.96138090 + +5 +Cyanoacetylene,^1A^\prime,aug-cc-pVTZ +C 1.05523849 0.00000000 1.49112124 +C -0.03865253 0.00000000 0.70447126 +C -0.33671613 0.00000000 -0.60620783 +N -0.73955561 0.00000000 -1.72593604 +H 1.00940477 0.00000000 2.57857037 \ No newline at end of file diff --git a/mol/cyanoformaldehyde.xyz b/mol/cyanoformaldehyde.xyz new file mode 100644 index 0000000..101dece --- /dev/null +++ b/mol/cyanoformaldehyde.xyz @@ -0,0 +1,7 @@ +5 +Cyanoformaldehyde,^1A^\prime,CC3,aug-cc-pVTZ +C -0.48452250 0.00000000 -0.64836291 +C -0.00577977 0.00000000 0.73832485 +N 0.33957439 0.00000000 1.84587767 +O 0.26900027 0.00000000 -1.58931955 +H -1.57272638 0.00000000 -0.75442506 \ No newline at end of file diff --git a/mol/cyanogen.xyz b/mol/cyanogen.xyz new file mode 100644 index 0000000..c289c41 --- /dev/null +++ b/mol/cyanogen.xyz @@ -0,0 +1,13 @@ +4 +Cyanogen,^1\Sigma_g^+,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.69005726 +C 0.00000000 0.00000000 -0.69005726 +N 0.00000000 0.00000000 1.85097785 +N 0.00000000 0.00000000 -1.85097785 + +4 +Cyanogen,^1\Sigma_g^+,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.64974555 +C 0.00000000 0.00000000 -0.64974555 +N 0.00000000 0.00000000 1.88631863 +N 0.00000000 0.00000000 -1.88631863 \ No newline at end of file diff --git a/mol/cyclopentadiene.xyz b/mol/cyclopentadiene.xyz new file mode 100644 index 0000000..38360a5 --- /dev/null +++ b/mol/cyclopentadiene.xyz @@ -0,0 +1,13 @@ +11 +Cyclopentadiene,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.23358114 +C 0.00000000 1.17587987 -0.30094937 +C 0.00000000 -1.17587987 -0.30094937 +C 0.00000000 0.73298691 0.97248442 +C 0.00000000 -0.73298691 0.97248442 +H 0.87912477 0.00000000 -1.88606325 +H -0.87912477 0.00000000 -1.88606325 +H 0.00000000 2.20428981 -0.62504626 +H 0.00000000 -2.20428981 -0.62504626 +H 0.00000000 1.34683318 1.85927632 +H 0.00000000 -1.34683318 1.85927632 \ No newline at end of file diff --git a/mol/cyclopentadienethione.xyz b/mol/cyclopentadienethione.xyz new file mode 100644 index 0000000..e5ba2db --- /dev/null +++ b/mol/cyclopentadienethione.xyz @@ -0,0 +1,12 @@ +10 +Cyclopentadienethione,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.28955986 +C 0.00000000 1.18215089 -0.59082034 +C 0.00000000 -1.18215089 -0.59082034 +C 0.00000000 0.74411969 -1.86472487 +C 0.00000000 -0.74411969 -1.86472487 +S 0.00000000 0.00000000 1.92262669 +H 0.00000000 2.19382547 -0.22612803 +H 0.00000000 -2.19382547 -0.22612803 +H 0.00000000 1.34987932 -2.75652754 +H 0.00000000 -1.34987932 -2.75652754 \ No newline at end of file diff --git a/mol/cyclopentadienone.xyz b/mol/cyclopentadienone.xyz new file mode 100644 index 0000000..3087ae4 --- /dev/null +++ b/mol/cyclopentadienone.xyz @@ -0,0 +1,12 @@ +10 +Cyclopentadienone,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.76853878 +C 0.00000000 1.19974276 -0.13448057 +C 0.00000000 -1.19974276 -0.13448057 +C 0.00000000 0.74909075 -1.39624830 +C 0.00000000 -0.74909075 -1.39624830 +O 0.00000000 0.00000000 1.98144505 +H 0.00000000 2.21416694 0.22305399 +H 0.00000000 -2.21416694 0.22305399 +H 0.00000000 1.34284493 -2.29584273 +H 0.00000000 -1.34284493 -2.29584273 \ No newline at end of file diff --git a/mol/cyclopropene.xyz b/mol/cyclopropene.xyz new file mode 100644 index 0000000..0e5bac6 --- /dev/null +++ b/mol/cyclopropene.xyz @@ -0,0 +1,9 @@ +7 +Cyclopropene,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -0.88277808 +C 0.00000000 0.64836859 0.47986540 +C 0.00000000 -0.64836859 0.47986540 +H 0.91153656 0.00000000 -1.47048371 +H -0.91153656 0.00000000 -1.47048371 +H 0.00000000 1.57612532 1.01642650 +H 0.00000000 -1.57612532 1.01642650 \ No newline at end of file diff --git a/mol/cyclopropenethione.xyz b/mol/cyclopropenethione.xyz new file mode 100644 index 0000000..c71a7df --- /dev/null +++ b/mol/cyclopropenethione.xyz @@ -0,0 +1,8 @@ +6 +Cyclopropenethione,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.66798433 -1.51647332 +C 0.00000000 -0.66798433 -1.51647332 +C 0.00000000 0.00000000 -0.26053106 +S 0.00000000 0.00000000 1.36433357 +H 0.00000000 1.57574861 -2.09085356 +H 0.00000000 -1.57574861 -2.09085356 \ No newline at end of file diff --git a/mol/cyclopropenone.xyz b/mol/cyclopropenone.xyz new file mode 100644 index 0000000..4cc8ce5 --- /dev/null +++ b/mol/cyclopropenone.xyz @@ -0,0 +1,8 @@ +6 +Cyclopropenone,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.67465769 -0.98919371 +C 0.00000000 -0.67465769 -0.98919371 +C 0.00000000 0.00000000 0.27419081 +O 0.00000000 0.00000000 1.47813364 +H 0.00000000 1.54938521 -1.61758804 +H 0.00000000 -1.54938521 -1.61758804 \ No newline at end of file diff --git a/mol/diacetylene.xyz b/mol/diacetylene.xyz new file mode 100644 index 0000000..970706b --- /dev/null +++ b/mol/diacetylene.xyz @@ -0,0 +1,8 @@ +6 +Diacetylene,^1\Sigma_g,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.68500773 +C 0.00000000 0.00000000 -0.68500773 +C 0.00000000 0.00000000 1.89682740 +C 0.00000000 0.00000000 -1.89682740 +H 0.00000000 0.00000000 2.95779899 +H 0.00000000 0.00000000 -2.95779899 \ No newline at end of file diff --git a/mol/diazirine.xyz b/mol/diazirine.xyz new file mode 100644 index 0000000..f5377ba --- /dev/null +++ b/mol/diazirine.xyz @@ -0,0 +1,7 @@ +5 +Diazirine,^1A_1,CC3,aug-cc-pVTZ +C 0.0000000000 0.0000000000 -0.1412696719 +H 0.0000000000 0.9307745323 -0.6806090886 +H 0.0000000000 -0.9307745323 -0.6806090886 +N 0.6141530166 0.0000000000 1.2022006973 +N -0.6141530166 0.0000000000 1.2022006973 \ No newline at end of file diff --git a/mol/diazomethane.xyz b/mol/diazomethane.xyz new file mode 100644 index 0000000..705ebd6 --- /dev/null +++ b/mol/diazomethane.xyz @@ -0,0 +1,15 @@ +5 +Diazomethane,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.22149978 +N 0.00000000 0.00000000 0.07650786 +N 0.00000000 0.00000000 1.21670126 +H 0.00000000 0.95185857 -1.71597520 +H 0.00000000 -0.95185857 -1.71597520 + +5 +Diazomethane,^1A^\prime,CC3,aug-cc-pVTZ +C 0.95360965 0.00000000 -0.54711349 +N -0.00922733 0.00000000 0.44843717 +N -1.19172700 0.00000000 0.28594082 +H 1.98060759 0.00000000 -0.23482722 +H 0.63562410 0.00000000 -1.57896028 \ No newline at end of file diff --git a/mol/difluorodiazirine.xyz b/mol/difluorodiazirine.xyz new file mode 100644 index 0000000..c167d10 --- /dev/null +++ b/mol/difluorodiazirine.xyz @@ -0,0 +1,7 @@ +5 +Difluorodiazirine,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -0.08087430 +F 0.00000000 1.09051409 -0.83454859 +F 0.00000000 -1.09051409 -0.83454859 +N 0.63703539 0.00000000 1.16718935 +N -0.63703539 0.00000000 1.16718935 \ No newline at end of file diff --git a/mol/dinitrogen.xyz b/mol/dinitrogen.xyz new file mode 100644 index 0000000..9cc520f --- /dev/null +++ b/mol/dinitrogen.xyz @@ -0,0 +1,4 @@ +2 +Dinitrogen,^1 Sigma_g,CC3,aug-cc-pVTZ +N 0.00000000 0.00000000 0.55038998 +N 0.00000000 0.00000000 -0.55038998 diff --git a/mol/ethylene.xyz b/mol/ethylene.xyz new file mode 100644 index 0000000..aab62c8 --- /dev/null +++ b/mol/ethylene.xyz @@ -0,0 +1,8 @@ +6 +Ethylene,^1A_g,CC3,aug-cc-pVTZ +C 0.00000000 0.66690396 0.00000000 +C 0.00000000 -0.66690396 0.00000000 +H 0.00000000 1.22952195 0.92229064 +H 0.00000000 -1.22952195 0.92229064 +H 0.00000000 1.22952195 -0.92229064 +H 0.00000000 -1.22952195 -0.92229064 \ No newline at end of file diff --git a/mol/f2bo.xyz b/mol/f2bo.xyz new file mode 100644 index 0000000..3f7d638 --- /dev/null +++ b/mol/f2bo.xyz @@ -0,0 +1,6 @@ +4 +\ce{F2BO},^2B_2,CC3,aug-cc-pVTZ +O 0.00000000 0.00000000 1.40369556 +B 0.00000000 0.00000000 0.04064956 +F 0.00000000 1.14531900 -0.60266944 +F 0.00000000 -1.14531900 -0.60266944 \ No newline at end of file diff --git a/mol/f2bs.xyz b/mol/f2bs.xyz new file mode 100644 index 0000000..6e20526 --- /dev/null +++ b/mol/f2bs.xyz @@ -0,0 +1,6 @@ +4 +\ce{F2BS},^2B_2,CC3,aug-cc-pVTZ +S 0.00000000 0.00000000 1.40211314 +B 0.00000000 0.00000000 -0.39374086 +F 0.00000000 1.13333500 -1.06571186 +F 0.00000000 -1.13333500 -1.06571186 \ No newline at end of file diff --git a/mol/formaldehyde.xyz b/mol/formaldehyde.xyz new file mode 100644 index 0000000..16d1880 --- /dev/null +++ b/mol/formaldehyde.xyz @@ -0,0 +1,6 @@ +4 +Formaldehyde,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -0.60298508 +O 0.00000000 0.00000000 0.60539399 +H 0.00000000 0.93467313 -1.18217476 +H 0.00000000 -0.93467313 -1.18217476 \ No newline at end of file diff --git a/mol/formamide.xyz b/mol/formamide.xyz new file mode 100644 index 0000000..65aaa6b --- /dev/null +++ b/mol/formamide.xyz @@ -0,0 +1,8 @@ +6 +Formamide,^1A^\prime,CC3,aug-cc-pVTZ +C 0.00096902 0.00000000 0.41970790 +O 1.20026470 0.00000000 0.23240841 +N -0.93604058 0.00000000 -0.56208803 +H -0.44521509 0.00000000 1.42281192 +H -0.64165073 0.00000000 -1.52189729 +H -1.91365033 0.00000000 -0.34413091 \ No newline at end of file diff --git a/mol/formylfluoride.xyz b/mol/formylfluoride.xyz new file mode 100644 index 0000000..67e5c18 --- /dev/null +++ b/mol/formylfluoride.xyz @@ -0,0 +1,6 @@ +4 +Formylfluoride,^1A^\prime,CC3,aug-cc-pVTZ +C 0.00283691 0.00000000 0.39858135 +O 1.15027151 0.00000000 0.11794170 +H -0.44369578 0.00000000 1.38983618 +F -0.97395764 0.00000000 -0.52586324 \ No newline at end of file diff --git a/mol/furan.xyz b/mol/furan.xyz new file mode 100644 index 0000000..665b07f --- /dev/null +++ b/mol/furan.xyz @@ -0,0 +1,11 @@ +9 +Furan,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 1.09204092 -0.31777753 +C 0.00000000 -1.09204092 -0.31777753 +C 0.00000000 0.71623383 0.98604985 +C 0.00000000 -0.71623383 0.98604985 +O 0.00000000 0.00000000 -1.13214994 +H 0.00000000 2.04440888 -0.81369302 +H 0.00000000 -2.04440888 -0.81369302 +H 0.00000000 1.37146217 1.83713421 +H 0.00000000 -1.37146217 1.83713421 \ No newline at end of file diff --git a/mol/glyoxal.xyz b/mol/glyoxal.xyz new file mode 100644 index 0000000..35a3c9c --- /dev/null +++ b/mol/glyoxal.xyz @@ -0,0 +1,8 @@ +6 +Glyoxal,^1A_g,CC3,aug-cc-pVTZ +C 0.64221096 0.40132913 0.00000000 +C -0.64221096 -0.40132913 0.00000000 +O 1.72290261 -0.13998423 0.00000000 +O -1.72290261 0.13998423 0.00000000 +H 0.50872597 1.49166188 0.00000000 +H -0.50872597 -1.49166188 0.00000000 \ No newline at end of file diff --git a/mol/h2.xyz b/mol/h2.xyz new file mode 100644 index 0000000..a302682 --- /dev/null +++ b/mol/h2.xyz @@ -0,0 +1,4 @@ +2 + +H 0.0 0.0 0.0 +H 0.0 0.0 1.4 diff --git a/mol/h2bo.xyz b/mol/h2bo.xyz new file mode 100644 index 0000000..4258199 --- /dev/null +++ b/mol/h2bo.xyz @@ -0,0 +1,6 @@ +4 +\ce{H2BO},^2B_2,CC3,aug-cc-pVTZ +O 0.00000000 0.00000000 0.62104383 +B 0.00000000 0.00000000 -0.67276117 +H 0.00000000 1.04973300 -1.25364516 +H 0.00000000 -1.04973300 -1.25364516 \ No newline at end of file diff --git a/mol/h2po.xyz b/mol/h2po.xyz new file mode 100644 index 0000000..cdf32fd --- /dev/null +++ b/mol/h2po.xyz @@ -0,0 +1,6 @@ +4 +\ce{H2PO},^2A^\prime,CC3,aug-cc-pVTZ +P 0.00000000 0.46444181 -0.05297517 +O 0.00000000 -1.03672337 0.03017006 +H 1.10122600 1.08986752 0.57463978 +H -1.10122600 1.08986752 0.57463978 \ No newline at end of file diff --git a/mol/h2ps.xyz b/mol/h2ps.xyz new file mode 100644 index 0000000..def205b --- /dev/null +++ b/mol/h2ps.xyz @@ -0,0 +1,6 @@ +4 +\ce{H2PS},^2A^\prime,CC3,aug-cc-pVTZ +P 0.00000000 0.96307350 -0.05698841 +S 0.00000000 -1.02505786 0.01104311 +H 1.07826500 1.46018038 0.70055526 +H -1.07826500 1.46018038 0.70055526 \ No newline at end of file diff --git a/mol/hccl.xyz b/mol/hccl.xyz new file mode 100644 index 0000000..d372790 --- /dev/null +++ b/mol/hccl.xyz @@ -0,0 +1,5 @@ +3 +\ce{HCCl},^1A^\prime,CC3,aug-cc-pVTZ +H -0.99521495 0.00000000 -0.07579894 +Cl 1.20948440 0.00000000 -0.22892822 +C -0.21426945 0.00000000 0.69937099 \ No newline at end of file diff --git a/mol/hcf.xyz b/mol/hcf.xyz new file mode 100644 index 0000000..e7a1ee7 --- /dev/null +++ b/mol/hcf.xyz @@ -0,0 +1,5 @@ +3 +\ce{HCF},^1A^\prime,CC3,aug-cc-pVTZ +C -0.07176217 0.00000000 0.63710012 +F 0.98159185 0.00000000 -0.14610981 +H -0.90982968 0.00000000 -0.09634648 \ No newline at end of file diff --git a/mol/hco.xyz b/mol/hco.xyz new file mode 100644 index 0000000..5db2a5e --- /dev/null +++ b/mol/hco.xyz @@ -0,0 +1,5 @@ +3 +\ce{HCO},^2A^\prime,CC3,aug-cc-pVTZ +H 0.00000000 -1.34960560 0.73977971 +C 0.00000000 -0.62073003 -0.10078798 +O 0.00000000 0.55073296 0.02900217 \ No newline at end of file diff --git a/mol/hcp.xyz b/mol/hcp.xyz new file mode 100644 index 0000000..f498097 --- /dev/null +++ b/mol/hcp.xyz @@ -0,0 +1,5 @@ +3 +\ce{HCP},^1\Sigma^+,CC3,aug-cc-pVTZ +H 0.00000000 0.00000000 -2.13306279 +C 0.00000000 0.00000000 -1.06730620 +P 0.00000000 0.00000000 0.48367655 \ No newline at end of file diff --git a/mol/hexatriene.xyz b/mol/hexatriene.xyz new file mode 100644 index 0000000..1401685 --- /dev/null +++ b/mol/hexatriene.xyz @@ -0,0 +1,16 @@ +14 +Hexatriene,^1A_g,CC3,aug-cc-pVTZ +C 0.60339339 0.29949761 0.00000000 +C -0.60339339 -0.29949761 0.00000000 +C 1.86027300 -0.41756279 0.00000000 +C -1.86027300 0.41756279 0.00000000 +C 3.06217998 0.17861930 0.00000000 +C -3.06217998 -0.17861930 0.00000000 +H 0.65325904 1.38424312 0.00000000 +H -0.65325904 -1.38424312 0.00000000 +H 1.80329639 -1.50000213 0.00000000 +H -1.80329639 1.50000213 0.00000000 +H 3.14885369 1.25746431 0.00000000 +H -3.14885369 -1.25746431 0.00000000 +H 3.97661154 -0.39587705 0.00000000 +H -3.97661154 0.39587705 0.00000000 \ No newline at end of file diff --git a/mol/hoc.xyz b/mol/hoc.xyz new file mode 100644 index 0000000..46f0537 --- /dev/null +++ b/mol/hoc.xyz @@ -0,0 +1,5 @@ +3 +\ce{HOC},^2A^\prime,CC3,aug-cc-pVTZ +H 0.00000000 0.96311826 0.79827222 +O 0.00000000 0.51048596 -0.06819948 +C 0.00000000 -0.76131950 0.02386051 \ No newline at end of file diff --git a/mol/hpo.xyz b/mol/hpo.xyz new file mode 100644 index 0000000..0b4229f --- /dev/null +++ b/mol/hpo.xyz @@ -0,0 +1,5 @@ +3 +\ce{HPO},^1A^\prime,CC3,aug-cc-pVTZ +H 0.16758321 0.00000000 0.07446965 +P -0.42637671 0.00000000 1.40304419 +O 0.75879350 0.00000000 2.32248616 \ No newline at end of file diff --git a/mol/hps.xyz b/mol/hps.xyz new file mode 100644 index 0000000..4f07706 --- /dev/null +++ b/mol/hps.xyz @@ -0,0 +1,5 @@ +3 +\ce{HPS},^1A^\prime,CC3,aug-cc-pVTZ +H -1.35616985 0.00000000 1.25042461 +P 0.04823017 0.00000000 0.96611112 +S 0.04205367 0.00000000 -0.98309574 \ No newline at end of file diff --git a/mol/hsif.xyz b/mol/hsif.xyz new file mode 100644 index 0000000..79f73de --- /dev/null +++ b/mol/hsif.xyz @@ -0,0 +1,5 @@ +3 +\ce{HSiF},^1A^\prime,CC3,aug-cc-pVTZ +Si -0.03406915 0.00000000 0.88506555 +F 1.19059667 0.00000000 -0.17953987 +H -1.15652752 0.00000000 -0.15212868 \ No newline at end of file diff --git a/mol/hydrogen_chloride.xyz b/mol/hydrogen_chloride.xyz new file mode 100644 index 0000000..c410c65 --- /dev/null +++ b/mol/hydrogen_chloride.xyz @@ -0,0 +1,4 @@ +2 +Hydrogen chloride,^1\Sigma^+,CC3,aug-cc-pVTZ +Cl 0.00000000 0.00000000 -0.01317536 +H 0.00000000 0.00000000 1.26199843 \ No newline at end of file diff --git a/mol/hydrogen_sulfide.xyz b/mol/hydrogen_sulfide.xyz new file mode 100644 index 0000000..8c3b832 --- /dev/null +++ b/mol/hydrogen_sulfide.xyz @@ -0,0 +1,5 @@ +3 +Hydrogen sulfide,^1A_1,CC3,aug-cc-pVTZ +S 0.00000000 0.00000000 -0.26652056 +H 0.00000000 0.96219289 0.66259489 +H 0.00000000 -0.96219289 0.66259489 \ No newline at end of file diff --git a/mol/imidazole.xyz b/mol/imidazole.xyz new file mode 100644 index 0000000..57728d7 --- /dev/null +++ b/mol/imidazole.xyz @@ -0,0 +1,11 @@ +9 +Imidazole,^1A^\prime,CC3,aug-cc-pVTZ +C 0.22047002 1.09013818 0.00000000 +C -0.80762172 -0.85908302 0.00000000 +C 0.55119348 -1.02135132 0.00000000 +N -1.00726640 0.50226832 0.00000000 +N 1.18649703 0.20152884 0.00000000 +H 0.34661972 2.15771096 0.00000000 +H -1.89181141 0.97423200 0.00000000 +H -1.62120791 -1.55873998 0.00000000 +H 1.10425494 -1.94208619 0.00000000 \ No newline at end of file diff --git a/mol/isobutene.xyz b/mol/isobutene.xyz new file mode 100644 index 0000000..6d24a40 --- /dev/null +++ b/mol/isobutene.xyz @@ -0,0 +1,14 @@ +12 +Isobutene,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 1.43296298 +C 0.00000000 0.00000000 0.09753414 +C 0.00000000 1.26946740 -0.70106844 +C 0.00000000 -1.26946740 -0.70106844 +H 0.00000000 0.92525791 1.99336457 +H 0.00000000 -0.92525791 1.99336457 +H 0.00000000 2.14791527 -0.05599757 +H 0.00000000 -2.14791527 -0.05599757 +H 0.87857701 1.31414761 -1.34985792 +H -0.87857701 1.31414761 -1.34985792 +H 0.87857701 -1.31414761 -1.34985792 +H -0.87857701 -1.31414761 -1.34985792 \ No newline at end of file diff --git a/mol/ketene.xyz b/mol/ketene.xyz new file mode 100644 index 0000000..00de175 --- /dev/null +++ b/mol/ketene.xyz @@ -0,0 +1,15 @@ +5 +Ketene,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.29547953 +C 0.00000000 0.00000000 0.01851350 +O 0.00000000 0.00000000 1.18357846 +H 0.00000000 0.93893013 -1.81881376 +H 0.00000000 -0.93893013 -1.81881376 + +5 +Ketene,^1A^\prime,CC3,aug-cc-pVTZ +C 1.08114240 0.00000000 -0.49243496 +C 0.00212157 0.00000000 0.44202910 +O -1.18382434 0.00000000 0.24863171 +H 0.86575253 0.00000000 -1.55412662 +H 2.09666784 0.00000000 -0.14102122 diff --git a/mol/maleimide.xyz b/mol/maleimide.xyz new file mode 100644 index 0000000..c7f5c66 --- /dev/null +++ b/mol/maleimide.xyz @@ -0,0 +1,12 @@ +10 +Maleimide,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 1.15016879 0.13317038 +C 0.00000000 -1.15016879 0.13317038 +C 0.00000000 0.66791856 -1.28160874 +C 0.00000000 -0.66791856 -1.28160874 +N 0.00000000 0.00000000 0.91200910 +O 0.00000000 2.28979857 0.53524897 +O 0.00000000 -2.28979857 0.53524897 +H 0.00000000 0.00000000 1.91671213 +H 0.00000000 1.34909216 -2.11477390 +H 0.00000000 -1.34909216 -2.11477390 \ No newline at end of file diff --git a/mol/methanimine.xyz b/mol/methanimine.xyz new file mode 100644 index 0000000..c82f68f --- /dev/null +++ b/mol/methanimine.xyz @@ -0,0 +1,7 @@ +5 +Methanimine,^1A^\prime,CC3,aug-cc-pVTZ +C 0.05660421 0.00000000 0.58786894 +N 0.05696070 0.00000000 -0.68622506 +H -0.84213766 0.00000000 1.20280208 +H 1.00795114 0.00000000 1.10806523 +H -0.89936939 0.00000000 -1.03833820 diff --git a/mol/methylenecyclopropene.xyz b/mol/methylenecyclopropene.xyz new file mode 100644 index 0000000..0b43614 --- /dev/null +++ b/mol/methylenecyclopropene.xyz @@ -0,0 +1,10 @@ +8 +Methylenecyclopropene,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.28317798 +C 0.00000000 0.00000000 1.61261370 +C 0.00000000 0.66169883 -0.99787773 +C 0.00000000 -0.66169883 -0.99787773 +H 0.00000000 1.57106116 -1.56779476 +H 0.00000000 -1.57106116 -1.56779476 +H 0.00000000 0.92783298 2.16226244 +H 0.00000000 -0.92783298 2.16226244 \ No newline at end of file diff --git a/mol/naphthalene.xyz b/mol/naphthalene.xyz new file mode 100644 index 0000000..d3adf99 --- /dev/null +++ b/mol/naphthalene.xyz @@ -0,0 +1,20 @@ +18 +Naphthalene,^1A_g,CC3/cc-pVTZ +C 0.00000000 0.70909494 0.00000000 +C 0.00000000 -0.70909494 0.00000000 +C 1.23710973 1.39618950 0.00000000 +C -1.23710973 1.39618950 0.00000000 +C 1.23710973 -1.39618950 0.00000000 +C -1.23710973 -1.39618950 0.00000000 +C 2.42344619 0.70691221 0.00000000 +C -2.42344619 0.70691221 0.00000000 +C 2.42344619 -0.70691221 0.00000000 +C -2.42344619 -0.70691221 0.00000000 +H 1.23239147 2.47628164 0.00000000 +H -1.23239147 2.47628164 0.00000000 +H 1.23239147 -2.47628164 0.00000000 +H -1.23239147 -2.47628164 0.00000000 +H 3.35966148 1.24119417 0.00000000 +H -3.35966148 1.24119417 0.00000000 +H 3.35966148 -1.24119417 0.00000000 +H -3.35966148 -1.24119417 0.00000000 \ No newline at end of file diff --git a/mol/nco.xyz b/mol/nco.xyz new file mode 100644 index 0000000..6efa240 --- /dev/null +++ b/mol/nco.xyz @@ -0,0 +1,5 @@ +3 +\ce{NCO},^2\Pi,CC3,aug-cc-pVTZ +N 0.00000000 0.00000000 -1.26655156 +C 0.00000000 0.00000000 -0.03830257 +O 0.00000000 0.00000000 1.13756443 \ No newline at end of file diff --git a/mol/nh2.xyz b/mol/nh2.xyz new file mode 100644 index 0000000..f00f175 --- /dev/null +++ b/mol/nh2.xyz @@ -0,0 +1,5 @@ +3 +\ce{NH2},^2B_1,CC3,aug-cc-pVTZ +N 0.00000000 0.00000000 0.04231680 +H 0.00000000 0.42445251 -0.29398220 +H 0.00000000 -0.42445251 -0.29398220 \ No newline at end of file diff --git a/mol/nitromethyl.xyz b/mol/nitromethyl.xyz new file mode 100644 index 0000000..e78cfac --- /dev/null +++ b/mol/nitromethyl.xyz @@ -0,0 +1,8 @@ +6 +Nitromethyl,^2B_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.36748442 +N 0.00000000 0.00000000 0.04599858 +O 0.00000000 -1.09389200 0.60907358 +O 0.00000000 1.09389200 0.60907358 +H 0.00000000 0.96128400 -1.84479843 +H 0.00000000 -0.96128400 -1.84479843 \ No newline at end of file diff --git a/mol/nitrosomethane.xyz b/mol/nitrosomethane.xyz new file mode 100644 index 0000000..71955cc --- /dev/null +++ b/mol/nitrosomethane.xyz @@ -0,0 +1,8 @@ +6 +Nitrosomethane,^1A^\prime,CC3,aug-cc-pVTZ +C -0.94419297 0.00000000 -0.56740524 +N -0.00286683 0.00000000 0.57183096 +O 1.15791903 0.00000000 0.22993880 +H -0.40928669 0.00000000 -1.51564611 +H -1.57415127 0.88267715 -0.45733920 +H -1.57415127 -0.88267715 -0.45733920 \ No newline at end of file diff --git a/mol/nitroxyl.xyz b/mol/nitroxyl.xyz new file mode 100644 index 0000000..b910247 --- /dev/null +++ b/mol/nitroxyl.xyz @@ -0,0 +1,5 @@ +3 +Nitroxyl,^1A^\prime,CC3,aug-cc-pVTZ +O 0.11165478 0.00000000 1.14017824 +N -0.23694895 0.00000000 -0.01899356 +H 0.62529418 0.00000000 -0.62118467 \ No newline at end of file diff --git a/mol/no.xyz b/mol/no.xyz new file mode 100644 index 0000000..23bc814 --- /dev/null +++ b/mol/no.xyz @@ -0,0 +1,4 @@ +2 +\ce{NO},^2\Pi,CC3,aug-cc-pVTZ +N 0.00000000 0.00000000 -0.61265537 +O 0.00000000 0.00000000 0.53636163 \ No newline at end of file diff --git a/mol/oh.xyz b/mol/oh.xyz new file mode 100644 index 0000000..29622d0 --- /dev/null +++ b/mol/oh.xyz @@ -0,0 +1,4 @@ +2 +\ce{OH},^2\Pi,CC3,aug-cc-pVTZ +O 0.00000000 0.00000000 -0.05749385 +H 0.00000000 0.00000000 0.91246915 \ No newline at end of file diff --git a/mol/ph2.xyz b/mol/ph2.xyz new file mode 100644 index 0000000..7929736 --- /dev/null +++ b/mol/ph2.xyz @@ -0,0 +1,5 @@ +3 +\ce{PH2},^2B_1,CC3,aug-cc-pVTZ +P 0.00000000 0.00000000 0.06047247 +H 0.00000000 1.01549100 -0.92925852 +H 0.00000000 -1.01549100 -0.92925852 \ No newline at end of file diff --git a/mol/propynal.xyz b/mol/propynal.xyz new file mode 100644 index 0000000..50f3ed1 --- /dev/null +++ b/mol/propynal.xyz @@ -0,0 +1,8 @@ +6 +Propynal,^1A^\prime,CC3,aug-cc-pVTZ +C -0.41302871 0.00000000 -0.73502918 +C -0.09458282 0.00000000 0.67642536 +C 0.12575216 0.00000000 1.86611591 +O 0.42410376 0.00000000 -1.61202369 +H -1.48546959 0.00000000 -0.96717057 +H 0.33881211 0.00000000 2.90440602 \ No newline at end of file diff --git a/mol/pyrazine.xyz b/mol/pyrazine.xyz new file mode 100644 index 0000000..46bbdb2 --- /dev/null +++ b/mol/pyrazine.xyz @@ -0,0 +1,12 @@ +10 +Pyrazine,^1A_g,CC3,aug-cc-pVTZ +C 0.00000000 1.12814594 0.69592552 +C 0.00000000 -1.12814594 0.69592552 +C 0.00000000 1.12814594 -0.69592552 +C 0.00000000 -1.12814594 -0.69592552 +N 0.00000000 0.00000000 1.41089287 +N 0.00000000 0.00000000 -1.41089287 +H 0.00000000 2.05718388 1.24480592 +H 0.00000000 -2.05718388 1.24480592 +H 0.00000000 2.05718388 -1.24480592 +H 0.00000000 -2.05718388 -1.24480592 \ No newline at end of file diff --git a/mol/pyridazine.xyz b/mol/pyridazine.xyz new file mode 100644 index 0000000..63dade8 --- /dev/null +++ b/mol/pyridazine.xyz @@ -0,0 +1,12 @@ +10 +Pyridazine,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.68872866 -1.22532499 +C 0.00000000 -0.68872866 -1.22532499 +C 0.00000000 1.31909012 0.01859220 +C 0.00000000 -1.31909012 0.01859220 +N 0.00000000 0.66797114 1.18061915 +N 0.00000000 -0.66797114 1.18061915 +H 0.00000000 2.39613649 0.10212978 +H 0.00000000 -2.39613649 0.10212978 +H 0.00000000 1.26479437 -2.13770502 +H 0.00000000 -1.26479437 -2.13770502 \ No newline at end of file diff --git a/mol/pyridine.xyz b/mol/pyridine.xyz new file mode 100644 index 0000000..364d7af --- /dev/null +++ b/mol/pyridine.xyz @@ -0,0 +1,13 @@ +11 +Pyridine,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.40999871 +C 0.00000000 1.19326807 -0.69888375 +C 0.00000000 -1.19326807 -0.69888375 +C 0.00000000 1.13984027 0.69147391 +C 0.00000000 -1.13984027 0.69147391 +N 0.00000000 0.00000000 1.39056622 +H 0.00000000 0.00000000 -2.49052765 +H 0.00000000 2.14723447 -1.20454196 +H 0.00000000 -2.14723447 -1.20454196 +H 0.00000000 2.05352021 1.27183287 +H 0.00000000 -2.05352021 1.27183287 \ No newline at end of file diff --git a/mol/pyrimidine.xyz b/mol/pyrimidine.xyz new file mode 100644 index 0000000..d1808f9 --- /dev/null +++ b/mol/pyrimidine.xyz @@ -0,0 +1,12 @@ +10 +Pyrimidine,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 1.27806007 +C 0.00000000 0.00000000 -1.37803506 +C 0.00000000 1.18150751 -0.65019687 +C 0.00000000 -1.18150751 -0.65019687 +N 0.00000000 1.19707397 0.68591814 +N 0.00000000 -1.19707397 0.68591814 +H 0.00000000 0.00000000 2.35896752 +H 0.00000000 0.00000000 -2.45602226 +H 0.00000000 2.14395798 -1.14488415 +H 0.00000000 -2.14395798 -1.14488415 \ No newline at end of file diff --git a/mol/pyrrole.xyz b/mol/pyrrole.xyz new file mode 100644 index 0000000..e193bde --- /dev/null +++ b/mol/pyrrole.xyz @@ -0,0 +1,12 @@ +10 +Pyrrole,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 1.12145687 0.33167012 +C 0.00000000 -1.12145687 0.33167012 +C 0.00000000 0.71210775 -0.98166028 +C 0.00000000 -0.71210775 -0.98166028 +N 0.00000000 0.00000000 1.11621673 +H 0.00000000 0.00000000 2.11807071 +H 0.00000000 2.10426476 0.76640842 +H 0.00000000 -2.10426476 0.76640842 +H 0.00000000 1.35853844 -1.84067536 +H 0.00000000 -1.35853844 -1.84067536 \ No newline at end of file diff --git a/mol/sicl2.xyz b/mol/sicl2.xyz new file mode 100644 index 0000000..ab59a38 --- /dev/null +++ b/mol/sicl2.xyz @@ -0,0 +1,5 @@ +3 +\ce{SiCl2},^1A_1,CC3,aug-cc-pVTZ +Si 0.00000000 0.00000000 -0.94473119 +Cl 0.00000000 1.61089231 0.37899364 +Cl 0.00000000 -1.61089231 0.37899364 \ No newline at end of file diff --git a/mol/silylidene.xyz b/mol/silylidene.xyz new file mode 100644 index 0000000..2ebf622 --- /dev/null +++ b/mol/silylidene.xyz @@ -0,0 +1,6 @@ +4 +Silylidene,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.10883755 +Si 0.00000000 0.00000000 0.60851638 +H 0.00000000 0.90452009 -1.70868401 +H 0.00000000 -0.90452009 -1.70868401 \ No newline at end of file diff --git a/mol/streptocyanine-c1.xyz b/mol/streptocyanine-c1.xyz new file mode 100644 index 0000000..e619f2d --- /dev/null +++ b/mol/streptocyanine-c1.xyz @@ -0,0 +1,10 @@ +8 +Streptocyanine-C1,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.42592856 +N 0.00000000 1.16113896 -0.17770068 +N 0.00000000 -1.16113896 -0.17770068 +H 0.00000000 0.00000000 1.50517557 +H 0.00000000 1.25403524 -1.18203359 +H 0.00000000 -1.25403524 -1.18203359 +H 0.00000000 2.00776527 0.36724478 +H 0.00000000 -2.00776527 0.36724478 \ No newline at end of file diff --git a/mol/streptocyanine-c3.xyz b/mol/streptocyanine-c3.xyz new file mode 100644 index 0000000..0ea115f --- /dev/null +++ b/mol/streptocyanine-c3.xyz @@ -0,0 +1,14 @@ +12 +Streptocyanine-C3,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.34618316 +C 0.00000000 1.18691749 -0.36461007 +C 0.00000000 -1.18691749 -0.36461007 +N 0.00000000 2.39335839 0.16339289 +N 0.00000000 -2.39335839 0.16339289 +H 0.00000000 0.00000000 1.42697001 +H 0.00000000 1.15616841 -1.44693238 +H 0.00000000 -1.15616841 -1.44693238 +H 0.00000000 3.21450444 -0.41770640 +H 0.00000000 -3.21450444 -0.41770640 +H 0.00000000 2.53317112 1.16129363 +H 0.00000000 -2.53317112 1.16129363 \ No newline at end of file diff --git a/mol/streptocyanine-c5.xyz b/mol/streptocyanine-c5.xyz new file mode 100644 index 0000000..f42bbdd --- /dev/null +++ b/mol/streptocyanine-c5.xyz @@ -0,0 +1,18 @@ +16 +Streptocyanine-C5,^1A_1,CC3/cc-pVTZ +C 0.00000000 0.00000000 0.24795892 +C 0.00000000 1.23531029 -0.38408683 +C 0.00000000 -1.23531029 -0.38408683 +C 0.00000000 2.38992520 0.37451764 +C 0.00000000 -2.38992520 0.37451764 +N 0.00000000 3.62239341 -0.10342271 +N 0.00000000 -3.62239341 -0.10342271 +H 0.00000000 0.00000000 1.33181441 +H 0.00000000 1.29625530 -1.46127206 +H 0.00000000 -1.29625530 -1.46127206 +H 0.00000000 2.31129176 1.45253262 +H 0.00000000 -2.31129176 1.45253262 +H 0.00000000 4.41659809 0.51113834 +H 0.00000000 -4.41659809 0.51113834 +H 0.00000000 3.80023786 -1.09357830 +H 0.00000000 -3.80023786 -1.09357830 \ No newline at end of file diff --git a/mol/tetrazine.xyz b/mol/tetrazine.xyz new file mode 100644 index 0000000..3e66f22 --- /dev/null +++ b/mol/tetrazine.xyz @@ -0,0 +1,10 @@ +8 +Tetrazine,^1A_g,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 1.26054332 +C 0.00000000 0.00000000 -1.26054332 +N 1.19421138 0.00000000 0.66133002 +N -1.19421138 0.00000000 0.66133002 +N 1.19421138 0.00000000 -0.66133002 +N -1.19421138 0.00000000 -0.66133002 +H 0.00000000 0.00000000 2.33817427 +H 0.00000000 0.00000000 -2.33817427 \ No newline at end of file diff --git a/mol/thioacetone.xyz b/mol/thioacetone.xyz new file mode 100644 index 0000000..54af865 --- /dev/null +++ b/mol/thioacetone.xyz @@ -0,0 +1,12 @@ +10 +Thioacetone,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.36235955 +C 0.00000000 1.26230829 1.16781524 +C 0.00000000 -1.26230829 1.16781524 +S 0.00000000 0.00000000 -1.26960357 +H 0.00000000 2.14109996 0.52965672 +H 0.00000000 -2.14109996 0.52965672 +H 0.87787737 1.28379569 1.81884557 +H -0.87787737 1.28379569 1.81884557 +H 0.87787737 -1.28379569 1.81884557 +H -0.87787737 -1.28379569 1.81884557 \ No newline at end of file diff --git a/mol/thioacrolein.xyz b/mol/thioacrolein.xyz new file mode 100644 index 0000000..a4d1e6c --- /dev/null +++ b/mol/thioacrolein.xyz @@ -0,0 +1,10 @@ +8 +Thioacrolein,^1A^\prime,CC3,aug-cc-pVTZ +C 2.26325482 0.00000000 -0.46737002 +C 0.93372806 0.00000000 -0.65617151 +C 0.00471961 0.00000000 0.45188177 +S -1.62198503 0.00000000 0.30987938 +H 2.95091478 0.00000000 -1.29950822 +H 2.68266516 0.00000000 0.52991541 +H 0.51127228 0.00000000 -1.65069059 +H 0.46096733 0.00000000 1.43807578 \ No newline at end of file diff --git a/mol/thioformaldehyde.xyz b/mol/thioformaldehyde.xyz new file mode 100644 index 0000000..a61f68e --- /dev/null +++ b/mol/thioformaldehyde.xyz @@ -0,0 +1,13 @@ +4 +Thioformaldehyde,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.10427274 +S 0.00000000 0.00000000 0.51463116 +H 0.00000000 0.91895736 -1.67756323 +H 0.00000000 -0.91895736 -1.67756323 + +4 +Thioformaldehyde,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.16554829 +S 0.00000000 0.00000000 0.54355587 +H 0.00000000 0.93470789 -1.70347110 +H 0.00000000 -0.93470789 -1.70347110 \ No newline at end of file diff --git a/mol/thiophene.xyz b/mol/thiophene.xyz new file mode 100644 index 0000000..8aa2ec5 --- /dev/null +++ b/mol/thiophene.xyz @@ -0,0 +1,11 @@ +9 +Thiophene,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 1.23479556 -0.05216852 +C 0.00000000 -1.23479556 -0.05216852 +C 0.00000000 0.71106451 -1.31393498 +C 0.00000000 -0.71106451 -1.31393498 +S 0.00000000 0.00000000 1.14964115 +H 0.00000000 2.27031849 0.23589289 +H 0.00000000 -2.27031849 0.23589289 +H 0.00000000 1.31638150 -2.20544335 +H 0.00000000 -1.31638150 -2.20544335 \ No newline at end of file diff --git a/mol/thiopropynal.xyz b/mol/thiopropynal.xyz new file mode 100644 index 0000000..f4fff0f --- /dev/null +++ b/mol/thiopropynal.xyz @@ -0,0 +1,8 @@ +6 +Thiopropynal,^1A^\prime,CC3,aug-cc-pVTZ +C -0.00202635 0.00000000 -0.66279397 +C -1.20563726 0.00000000 0.08018483 +C -2.25593316 0.00000000 0.68554269 +S 1.49185792 0.00000000 -0.00438674 +H -0.12201234 0.00000000 -1.74026373 +H -3.16296081 0.00000000 1.23407793 \ No newline at end of file diff --git a/mol/triazine.xyz b/mol/triazine.xyz new file mode 100644 index 0000000..ad4e37b --- /dev/null +++ b/mol/triazine.xyz @@ -0,0 +1,11 @@ +9 +Triazine,^1A_1^\prime,CC3,aug-cc-pVTZ +C 0.00000000 -1.11875858 -0.64591557 +C 0.00000000 0.00000000 1.29183114 +C 0.00000000 1.11875858 -0.64591557 +N 0.00000000 -1.18866290 0.68627484 +N 0.00000000 1.18866290 0.68627484 +N 0.00000000 0.00000000 -1.37254969 +H 0.00000000 2.05477770 -1.18632646 +H 0.00000000 -2.05477770 -1.18632646 +H 0.00000000 0.00000000 2.37265291 \ No newline at end of file diff --git a/mol/vinyl.xyz b/mol/vinyl.xyz new file mode 100644 index 0000000..57448d5 --- /dev/null +++ b/mol/vinyl.xyz @@ -0,0 +1,7 @@ +5 +Vinyl,^2A^{\prime\prime},CC3,aug-cc-pVTZ +C 0.00000000 0.61791845 -0.02277127 +C 0.00000000 -0.68764125 0.08366330 +H 0.00000000 1.26171515 0.84563482 +H 0.00000000 1.10470574 -0.99484421 +H 0.00000000 -1.53624338 -0.57582160 \ No newline at end of file diff --git a/mol/water.xyz b/mol/water.xyz new file mode 100644 index 0000000..c768808 --- /dev/null +++ b/mol/water.xyz @@ -0,0 +1,5 @@ +3 +Water,^1A_1,CC3,aug-cc-pVTZ +O 0.00000000 0.00000000 -0.06990256 +H 0.00000000 0.75753241 0.51843495 +H 0.00000000 -0.75753241 0.51843495 \ No newline at end of file