diff --git a/static/data/structures/QUEST2/tetrazine.xyz b/static/data/structures/QUEST2/tetrazine.xyz index 481b2380..73528775 100644 --- a/static/data/structures/QUEST2/tetrazine.xyz +++ b/static/data/structures/QUEST2/tetrazine.xyz @@ -1,10 +1,10 @@ 8 Tetrazine,^1A_g,CC3,aug-cc-pVTZ -C 0.00000000 0.00000000 0.66705080 -C 0.00000000 0.00000000 -0.66705080 -N 0.00000000 0.63194945 0.34996078 -N 0.00000000 -0.63194945 0.34996078 -N 0.00000000 0.63194945 -0.34996078 -N 0.00000000 -0.63194945 -0.34996078 -H 0.00000000 0.00000000 1.23730854 -H 0.00000000 0.00000000 -1.23730854 \ No newline at end of file +C 0.00000000 0.00000000 1.26054332 +C 0.00000000 0.00000000 -1.26054332 +N 0.00000000 1.19421138 0.66133002 +N 0.00000000 -1.19421138 0.66133002 +N 0.00000000 1.19421138 -0.66133002 +N 0.00000000 -1.19421138 -0.66133002 +H 0.00000000 0.00000000 2.33817427 +H 0.00000000 0.00000000 -2.33817427 \ No newline at end of file