|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2CHSH (Ethenethiol)
1A' CS
1910171554
InChI=1S/C2H4S/c1-2-3/h2-3H,1H2 INChIKey=QDXBVEACAWKSFL-UHFFFAOYSA-N
CCD/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2889 |
1.0936 |
0.0000 |
|
1.6702 |
0.2600 |
0.0000 |
| C2 |
0.0000 |
0.7637 |
0.0000 |
|
0.5778 |
-0.4994 |
0.0000 |
| S3 |
-0.6931 |
-0.8523 |
0.0000 |
|
-1.0981 |
0.0330 |
0.0000 |
| H4 |
2.0735 |
0.3501 |
0.0000 |
|
1.6208 |
1.3398 |
0.0000 |
| H5 |
1.5825 |
2.1327 |
0.0000 |
|
2.6484 |
-0.1973 |
0.0000 |
| H6 |
-0.7634 |
1.5303 |
0.0000 |
|
0.6586 |
-1.5782 |
0.0000 |
| H7 |
0.4640 |
-1.5193 |
0.0000 |
|
-0.8461 |
1.3445 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3305 |
2.7776 |
1.0809 |
1.0798 |
2.0982 |
2.7401 |
| C2 |
1.3305 |
| 1.7584 |
2.1143 |
2.0925 |
1.0819 |
2.3296 |
| S3 |
2.7776 |
1.7584 |
| 3.0166 |
3.7536 |
2.3837 |
1.3356 |
| H4 |
1.0809 |
2.1143 |
3.0166 |
| 1.8489 |
3.0725 |
2.4668 |
| H5 |
1.0798 |
2.0925 |
3.7536 |
1.8489 |
| 2.4220 |
3.8195 |
| H6 |
2.0982 |
1.0819 |
2.3837 |
3.0725 |
2.4220 |
| 3.2873 |
| H7 |
2.7401 |
2.3296 |
1.3356 |
2.4668 |
3.8195 |
3.2873 |
|
Maximum atom distance is 3.8195Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
127.575 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.518 |
|
C2 |
C1 |
H4 |
122.180 |
|
C2 |
C1 |
H5 |
120.140 |
|
C2 |
S3 |
H7 |
96.744 |
|
S3 |
C2 |
H6 |
111.906 |
|
H4 |
C1 |
H5 |
117.681 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.