LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-11-07 06:33:55 +01:00
Code Releases Activity

xyz files

Browse Source
This commit is contained in:
Pierre-Francois Loos 2020-10-12 14:30:00 +02:00
parent 2b95251386
commit cd4f187c9b
111 changed files with 863 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
mol/Ar.xyz Normal file
View File

@ -0,0 +1,3 @@
1
Ar 0.0 0.0 0.0

3
mol/B.xyz Normal file
View File

@ -0,0 +1,3 @@
1
B 0.0 0.0 0.0

3
mol/Be.xyz Normal file
View File

@ -0,0 +1,3 @@
1
Be 0.0 0.0 0.0

3
mol/C.xyz Normal file
View File

@ -0,0 +1,3 @@
1
C 0.0 0.0 0.0

3
mol/F.xyz Normal file
View File

@ -0,0 +1,3 @@
1
F 0.0 0.0 0.0

3
mol/H.xyz Normal file
View File

@ -0,0 +1,3 @@
1
H 0.0 0.0 0.0

3
mol/He.xyz Normal file
View File

@ -0,0 +1,3 @@
1
He 0.0 0.0 0.0

3
mol/Li.xyz Normal file
View File

@ -0,0 +1,3 @@
1
Li 0.0 0.0 0.0

3
mol/N.xyz Normal file
View File

@ -0,0 +1,3 @@
1
N 0.0 0.0 0.0

3
mol/Ne.xyz Normal file
View File

@ -0,0 +1,3 @@
1
Ne 0.0 0.0 0.0

3
mol/O.xyz Normal file
View File

@ -0,0 +1,3 @@
1
O 0.0 0.0 0.0

3
mol/Xe.xyz Normal file
View File

@ -0,0 +1,3 @@
1
Xe 0.0 0.0 0.0

9
mol/acetaldehyde.xyz Normal file
View File

@ -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

12
mol/acetone.xyz Normal file
View File

@ -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

20
mol/acetylene.xyz Normal file
View File

@ -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

10
mol/acrolein.xyz Normal file
View File

@ -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

10
mol/allyl.xyz Normal file
View File

@ -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

6
mol/ammonia.xyz Normal file
View File

@ -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

16
mol/aza-naphthalene.xyz Normal file
View File

@ -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

4
mol/bef.xyz Normal file
View File

@ -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

4
mol/beh.xyz Normal file
View File

@ -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

14
mol/benzene.xyz Normal file
View File

@ -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

14
mol/benzoquinone.xyz Normal file
View File

@ -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

3
mol/beryllium.xyz Normal file
View File

@ -0,0 +1,3 @@
1
Beryllium,^1S
Be 0.00000000 0.00000000 0.00000000

5
mol/bh2.xyz Normal file
View File

@ -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

12
mol/butadiene.xyz Normal file
View File

@ -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

4
mol/carbon_dimer.xyz Normal file
View File

@ -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

4
mol/carbon_monoxide.xyz Normal file
View File

@ -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

5
mol/carbon_trimer.xyz Normal file
View File

@ -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

6
mol/carbonylfluoride.xyz Normal file
View File

@ -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

5
mol/ccl2.xyz Normal file
View File

@ -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

5
mol/cclf.xyz Normal file
View File

@ -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

5
mol/cf2.xyz Normal file
View File

@ -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

4
mol/ch.xyz Normal file
View File

@ -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

6
mol/ch3.xyz Normal file
View File

@ -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

4
mol/cn.xyz Normal file
View File

@ -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

5
mol/cno.xyz Normal file
View File

@ -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

4
mol/co+.xyz Normal file
View File

@ -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

5
mol/con.xyz Normal file
View File

@ -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

15
mol/cyanoacetylene.xyz Normal file
View File

@ -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

7
mol/cyanoformaldehyde.xyz Normal file
View File

@ -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

13
mol/cyanogen.xyz Normal file
View File

@ -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

13
mol/cyclopentadiene.xyz Normal file
View File

@ -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

12
mol/cyclopentadienethione.xyz Normal file
View File

@ -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

12
mol/cyclopentadienone.xyz Normal file
View File

@ -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

9
mol/cyclopropene.xyz Normal file
View File

@ -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

8
mol/cyclopropenethione.xyz Normal file
View File

@ -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

8
mol/cyclopropenone.xyz Normal file
View File

@ -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

8
mol/diacetylene.xyz Normal file
View File

@ -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

7
mol/diazirine.xyz Normal file
View File

@ -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

15
mol/diazomethane.xyz Normal file
View File

@ -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

7
mol/difluorodiazirine.xyz Normal file
View File

@ -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

4
mol/dinitrogen.xyz Normal file
View File

@ -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

8
mol/ethylene.xyz Normal file
View File

@ -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

6
mol/f2bo.xyz Normal file
View File

@ -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

6
mol/f2bs.xyz Normal file
View File

@ -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

6
mol/formaldehyde.xyz Normal file
View File

@ -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

8
mol/formamide.xyz Normal file
View File

@ -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

6
mol/formylfluoride.xyz Normal file
View File

@ -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

11
mol/furan.xyz Normal file
View File

@ -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

8
mol/glyoxal.xyz Normal file
View File

@ -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

4
mol/h2.xyz Normal file
View File

@ -0,0 +1,4 @@
2
H 0.0 0.0 0.0
H 0.0 0.0 1.4

6
mol/h2bo.xyz Normal file
View File

@ -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

6
mol/h2po.xyz Normal file
View File

@ -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

6
mol/h2ps.xyz Normal file
View File

@ -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

5
mol/hccl.xyz Normal file
View File

@ -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

5
mol/hcf.xyz Normal file
View File

@ -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

5
mol/hco.xyz Normal file
View File

@ -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

5
mol/hcp.xyz Normal file
View File

@ -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

16
mol/hexatriene.xyz Normal file
View File

@ -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

5
mol/hoc.xyz Normal file
View File

@ -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

5
mol/hpo.xyz Normal file
View File

@ -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

5
mol/hps.xyz Normal file
View File

@ -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

5
mol/hsif.xyz Normal file
View File

@ -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

4
mol/hydrogen_chloride.xyz Normal file
View File

@ -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

5
mol/hydrogen_sulfide.xyz Normal file
View File

@ -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

11
mol/imidazole.xyz Normal file
View File

@ -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

14
mol/isobutene.xyz Normal file
View File

@ -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

15
mol/ketene.xyz Normal file
View File

@ -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

12
mol/maleimide.xyz Normal file
View File

@ -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

7
mol/methanimine.xyz Normal file
View File

@ -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

10
mol/methylenecyclopropene.xyz Normal file
View File

@ -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

20
mol/naphthalene.xyz Normal file
View File

@ -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

5
mol/nco.xyz Normal file
View File

@ -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

5
mol/nh2.xyz Normal file
View File

@ -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

8
mol/nitromethyl.xyz Normal file
View File

@ -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

8
mol/nitrosomethane.xyz Normal file
View File

@ -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

5
mol/nitroxyl.xyz Normal file
View File

@ -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

4
mol/no.xyz Normal file
View File

@ -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

4
mol/oh.xyz Normal file
View File

@ -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

5
mol/ph2.xyz Normal file
View File

@ -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

8
mol/propynal.xyz Normal file
View File

@ -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

12
mol/pyrazine.xyz Normal file
View File

@ -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

12
mol/pyridazine.xyz Normal file
View File

@ -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

13
mol/pyridine.xyz Normal file
View File

@ -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

12
mol/pyrimidine.xyz Normal file
View File

@ -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

12
mol/pyrrole.xyz Normal file
View File

@ -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

5
mol/sicl2.xyz Normal file
View File

@ -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

6
mol/silylidene.xyz Normal file
View File

@ -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

10
mol/streptocyanine-c1.xyz Normal file
View File

@ -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

Some files were not shown because too many files have changed in this diff Show More