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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
mPW1PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2809 |
1.1096 |
0.0000 |
|
-0.0098 |
1.6946 |
0.0000 |
| C2 |
0.0000 |
0.7601 |
0.0000 |
|
0.5716 |
0.5010 |
0.0000 |
| S3 |
-0.6887 |
-0.8585 |
0.0000 |
|
-0.1916 |
-1.0838 |
0.0000 |
| H4 |
2.0851 |
0.3832 |
0.0000 |
|
-1.0862 |
1.8206 |
0.0000 |
| H5 |
1.5565 |
2.1565 |
0.0000 |
|
0.5959 |
2.5920 |
0.0000 |
| H6 |
-0.7822 |
1.5118 |
0.0000 |
|
1.6524 |
0.4082 |
0.0000 |
| H7 |
0.4751 |
-1.5345 |
0.0000 |
|
-1.4671 |
-0.6541 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3277 |
2.7844 |
1.0838 |
1.0826 |
2.1019 |
2.7641 |
| C2 |
1.3277 |
| 1.7590 |
2.1189 |
2.0911 |
1.0848 |
2.3433 |
| S3 |
2.7844 |
1.7590 |
| 3.0391 |
3.7592 |
2.3721 |
1.3459 |
| H4 |
1.0838 |
2.1189 |
3.0391 |
| 1.8505 |
3.0814 |
2.5039 |
| H5 |
1.0826 |
2.0911 |
3.7592 |
1.8505 |
| 2.4259 |
3.8462 |
| H6 |
2.1019 |
1.0848 |
2.3721 |
3.0814 |
2.4259 |
| 3.2955 |
| H7 |
2.7641 |
2.3433 |
1.3459 |
2.5039 |
3.8462 |
3.2955 |
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Maximum atom distance is 3.8462Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
128.312 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.879 |
|
C2 |
C1 |
H4 |
122.648 |
|
C2 |
C1 |
H5 |
120.011 |
|
C2 |
S3 |
H7 |
97.099 |
|
S3 |
C2 |
H6 |
110.809 |
|
H4 |
C1 |
H5 |
117.341 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.