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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
QCISD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2926 |
1.0966 |
0.0000 |
|
1.6748 |
0.2611 |
0.0000 |
| C2 |
0.0000 |
0.7681 |
0.0000 |
|
0.5812 |
-0.5022 |
0.0000 |
| S3 |
-0.6951 |
-0.8553 |
0.0000 |
|
-1.1016 |
0.0332 |
0.0000 |
| H4 |
2.0813 |
0.3535 |
0.0000 |
|
1.6282 |
1.3438 |
0.0000 |
| H5 |
1.5902 |
2.1375 |
0.0000 |
|
2.6570 |
-0.1942 |
0.0000 |
| H6 |
-0.7709 |
1.5309 |
0.0000 |
|
0.6544 |
-1.5842 |
0.0000 |
| H7 |
0.4655 |
-1.5257 |
0.0000 |
|
-0.8501 |
1.3497 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3336 |
2.7857 |
1.0836 |
1.0826 |
2.1087 |
2.7496 |
| C2 |
1.3336 |
| 1.7659 |
2.1222 |
2.0986 |
1.0845 |
2.3405 |
| S3 |
2.7857 |
1.7659 |
| 3.0281 |
3.7655 |
2.3874 |
1.3403 |
| H4 |
1.0836 |
2.1222 |
3.0281 |
| 1.8503 |
3.0857 |
2.4783 |
| H5 |
1.0826 |
2.0986 |
3.7655 |
1.8503 |
| 2.4377 |
3.8319 |
| H6 |
2.1087 |
1.0845 |
2.3874 |
3.0857 |
2.4377 |
| 3.2972 |
| H7 |
2.7496 |
2.3405 |
1.3403 |
2.4783 |
3.8319 |
3.2972 |
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Maximum atom distance is 3.8319Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
127.440 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
121.041 |
|
C2 |
C1 |
H4 |
122.446 |
|
C2 |
C1 |
H5 |
120.217 |
|
C2 |
S3 |
H7 |
96.834 |
|
S3 |
C2 |
H6 |
111.520 |
|
H4 |
C1 |
H5 |
117.337 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.