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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
mPW1PW91/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2792 |
1.1019 |
0.0000 |
|
1.6691 |
0.2542 |
0.0000 |
| C2 |
0.0000 |
0.7529 |
0.0000 |
|
0.5717 |
-0.4899 |
0.0000 |
| S3 |
-0.6876 |
-0.8515 |
0.0000 |
|
-1.0940 |
0.0320 |
0.0000 |
| H4 |
2.0804 |
0.3749 |
0.0000 |
|
1.6385 |
1.3357 |
0.0000 |
| H5 |
1.5575 |
2.1463 |
0.0000 |
|
2.6432 |
-0.2142 |
0.0000 |
| H6 |
-0.7774 |
1.5080 |
0.0000 |
|
0.6391 |
-1.5716 |
0.0000 |
| H7 |
0.4664 |
-1.5347 |
0.0000 |
|
-0.8618 |
1.3528 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3259 |
2.7720 |
1.0819 |
1.0809 |
2.0963 |
2.7591 |
| C2 |
1.3259 |
| 1.7455 |
2.1145 |
2.0898 |
1.0838 |
2.3347 |
| S3 |
2.7720 |
1.7455 |
| 3.0276 |
3.7453 |
2.3612 |
1.3411 |
| H4 |
1.0819 |
2.1145 |
3.0276 |
| 1.8470 |
3.0743 |
2.5004 |
| H5 |
1.0809 |
2.0898 |
3.7453 |
1.8470 |
| 2.4206 |
3.8394 |
| H6 |
2.0963 |
1.0838 |
2.3612 |
3.0743 |
2.4206 |
| 3.2871 |
| H7 |
2.7591 |
2.3347 |
1.3411 |
2.5004 |
3.8394 |
3.2871 |
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Maximum atom distance is 3.8394Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
128.461 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.572 |
|
C2 |
C1 |
H4 |
122.522 |
|
C2 |
C1 |
H5 |
120.181 |
|
C2 |
S3 |
H7 |
97.430 |
|
S3 |
C2 |
H6 |
110.967 |
|
H4 |
C1 |
H5 |
117.297 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.