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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
CCSD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2949 |
1.1016 |
0.0000 |
|
-0.0142 |
1.7000 |
0.0000 |
| C2 |
0.0000 |
0.7679 |
0.0000 |
|
0.5807 |
0.5024 |
0.0000 |
| S3 |
-0.6965 |
-0.8586 |
0.0000 |
|
-0.1936 |
-1.0885 |
0.0000 |
| H4 |
2.0845 |
0.3617 |
0.0000 |
|
-1.0903 |
1.8130 |
0.0000 |
| H5 |
1.5895 |
2.1411 |
0.0000 |
|
0.5792 |
2.6030 |
0.0000 |
| H6 |
-0.7661 |
1.5330 |
0.0000 |
|
1.6605 |
0.4236 |
0.0000 |
| H7 |
0.4659 |
-1.5153 |
0.0000 |
|
-1.4507 |
-0.6391 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3372 |
2.7942 |
1.0820 |
1.0805 |
2.1057 |
2.7450 |
| C2 |
1.3372 |
| 1.7693 |
2.1237 |
2.1006 |
1.0827 |
2.3302 |
| S3 |
2.7942 |
1.7693 |
| 3.0369 |
3.7715 |
2.3926 |
1.3351 |
| H4 |
1.0820 |
2.1237 |
3.0369 |
| 1.8470 |
3.0818 |
2.4784 |
| H5 |
1.0805 |
2.1006 |
3.7715 |
1.8470 |
| 2.4329 |
3.8251 |
| H6 |
2.1057 |
1.0827 |
2.3926 |
3.0818 |
2.4329 |
| 3.2878 |
| H7 |
2.7450 |
2.3302 |
1.3351 |
2.4784 |
3.8251 |
3.2878 |
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Maximum atom distance is 3.8251Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
127.631 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.589 |
|
C2 |
C1 |
H4 |
122.409 |
|
C2 |
C1 |
H5 |
120.272 |
|
C2 |
S3 |
H7 |
96.283 |
|
S3 |
C2 |
H6 |
111.781 |
|
H4 |
C1 |
H5 |
117.319 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.