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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2CHSH (Ethenethiol)
1A' CS
1910171554
InChI=1S/C2H4S/c1-2-3/h2-3H,1H2 INChIKey=QDXBVEACAWKSFL-UHFFFAOYSA-N
MP2/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3202 |
1.1548 |
0.0000 |
|
1.7330 |
0.2705 |
0.0000 |
| C2 |
0.0000 |
0.8018 |
0.0000 |
|
0.6147 |
-0.5148 |
0.0000 |
| S3 |
-0.7091 |
-0.8967 |
0.0000 |
|
-1.1427 |
0.0322 |
0.0000 |
| H4 |
2.1318 |
0.4211 |
0.0000 |
|
1.6917 |
1.3639 |
0.0000 |
| H5 |
1.6026 |
2.2118 |
0.0000 |
|
2.7246 |
-0.1917 |
0.0000 |
| H6 |
-0.7883 |
1.5604 |
0.0000 |
|
0.6901 |
-1.6063 |
0.0000 |
| H7 |
0.4780 |
-1.5855 |
0.0000 |
|
-0.9085 |
1.3845 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3665 |
2.8856 |
1.0941 |
1.0940 |
2.1471 |
2.8668 |
| C2 |
1.3665 |
| 1.8406 |
2.1655 |
2.1345 |
1.0940 |
2.4347 |
| S3 |
2.8856 |
1.8406 |
| 3.1317 |
3.8738 |
2.4584 |
1.3724 |
| H4 |
1.0941 |
2.1655 |
3.1317 |
| 1.8673 |
3.1345 |
2.6003 |
| H5 |
1.0940 |
2.1345 |
3.8738 |
1.8673 |
| 2.4780 |
3.9603 |
| H6 |
2.1471 |
1.0940 |
2.4584 |
3.1345 |
2.4780 |
| 3.3912 |
| H7 |
2.8668 |
2.4347 |
1.3724 |
2.6003 |
3.9603 |
3.3912 |
|
Maximum atom distance is 3.9603Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
127.630 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
121.126 |
|
C2 |
C1 |
H4 |
122.916 |
|
C2 |
C1 |
H5 |
119.931 |
|
C2 |
S3 |
H7 |
97.465 |
|
S3 |
C2 |
H6 |
111.244 |
|
H4 |
C1 |
H5 |
117.153 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.