|
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
CCSD(T)/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2985 |
1.0938 |
0.0000 |
|
1.6774 |
0.2622 |
0.0000 |
| C2 |
0.0000 |
0.7689 |
0.0000 |
|
0.5803 |
-0.5045 |
0.0000 |
| S3 |
-0.6983 |
-0.8546 |
0.0000 |
|
-1.1031 |
0.0337 |
0.0000 |
| H4 |
2.0795 |
0.3432 |
0.0000 |
|
1.6234 |
1.3442 |
0.0000 |
| H5 |
1.5970 |
2.1339 |
0.0000 |
|
2.6582 |
-0.1949 |
0.0000 |
| H6 |
-0.7643 |
1.5374 |
0.0000 |
|
0.6587 |
-1.5855 |
0.0000 |
| H7 |
0.4692 |
-1.5174 |
0.0000 |
|
-0.8373 |
1.3497 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3385 |
2.7899 |
1.0833 |
1.0821 |
2.1100 |
2.7398 |
| C2 |
1.3385 |
| 1.7673 |
2.1227 |
2.1009 |
1.0839 |
2.3340 |
| S3 |
2.7899 |
1.7673 |
| 3.0250 |
3.7682 |
2.3929 |
1.3425 |
| H4 |
1.0833 |
2.1227 |
3.0250 |
| 1.8546 |
3.0844 |
2.4607 |
| H5 |
1.0821 |
2.1009 |
3.7682 |
1.8546 |
| 2.4355 |
3.8215 |
| H6 |
2.1100 |
1.0839 |
2.3929 |
3.0844 |
2.4355 |
| 3.2945 |
| H7 |
2.7398 |
2.3340 |
1.3425 |
2.4607 |
3.8215 |
3.2945 |
|
Maximum atom distance is 3.8215Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.