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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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Geometry for CH2CHSH (Ethenethiol)
1A' CS
1910171554
InChI=1S/C2H4S/c1-2-3/h2-3H,1H2 INChIKey=QDXBVEACAWKSFL-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2687 |
1.1065 |
0.0000 |
|
1.6635 |
0.2582 |
0.0000 |
| C2 |
0.0000 |
0.7631 |
0.0000 |
|
0.5839 |
-0.4914 |
0.0000 |
| S3 |
-0.6817 |
-0.8573 |
0.0000 |
|
-1.0949 |
0.0303 |
0.0000 |
| H4 |
2.0632 |
0.3843 |
0.0000 |
|
1.6225 |
1.3312 |
0.0000 |
| H5 |
1.5470 |
2.1427 |
0.0000 |
|
2.6356 |
-0.1959 |
0.0000 |
| H6 |
-0.7681 |
1.5144 |
0.0000 |
|
0.6642 |
-1.5627 |
0.0000 |
| H7 |
0.4537 |
-1.5430 |
0.0000 |
|
-0.8885 |
1.3407 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3143 |
2.7678 |
1.0737 |
1.0729 |
2.0771 |
2.7721 |
| C2 |
1.3143 |
| 1.7580 |
2.0977 |
2.0728 |
1.0744 |
2.3504 |
| S3 |
2.7678 |
1.7580 |
| 3.0127 |
3.7373 |
2.3732 |
1.3265 |
| H4 |
1.0737 |
2.0977 |
3.0127 |
| 1.8326 |
3.0485 |
2.5111 |
| H5 |
1.0729 |
2.0728 |
3.7373 |
1.8326 |
| 2.3989 |
3.8445 |
| H6 |
2.0771 |
1.0744 |
2.3732 |
3.0485 |
2.3989 |
| 3.2925 |
| H7 |
2.7721 |
2.3504 |
1.3265 |
2.5111 |
3.8445 |
3.2925 |
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Maximum atom distance is 3.8445Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
127.964 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.489 |
|
C2 |
C1 |
H4 |
122.587 |
|
C2 |
C1 |
H5 |
120.185 |
|
C2 |
S3 |
H7 |
98.313 |
|
S3 |
C2 |
H6 |
111.548 |
|
H4 |
C1 |
H5 |
117.229 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.