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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
CCSD(T)/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3144 |
1.1062 |
0.0000 |
|
1.6974 |
0.2646 |
0.0000 |
| C2 |
0.0000 |
0.7755 |
0.0000 |
|
0.5848 |
-0.5094 |
0.0000 |
| S3 |
-0.7063 |
-0.8633 |
0.0000 |
|
-1.1149 |
0.0344 |
0.0000 |
| H4 |
2.1075 |
0.3487 |
0.0000 |
|
1.6471 |
1.3602 |
0.0000 |
| H5 |
1.6128 |
2.1603 |
0.0000 |
|
2.6883 |
-0.2027 |
0.0000 |
| H6 |
-0.7770 |
1.5510 |
0.0000 |
|
0.6592 |
-1.6046 |
0.0000 |
| H7 |
0.4718 |
-1.5370 |
0.0000 |
|
-0.8491 |
1.3652 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3553 |
2.8218 |
1.0968 |
1.0956 |
2.1381 |
2.7743 |
| C2 |
1.3553 |
| 1.7846 |
2.1503 |
2.1258 |
1.0977 |
2.3602 |
| S3 |
2.8218 |
1.7846 |
| 3.0637 |
3.8106 |
2.4154 |
1.3571 |
| H4 |
1.0968 |
2.1503 |
3.0637 |
| 1.8780 |
3.1250 |
2.4962 |
| H5 |
1.0956 |
2.1258 |
3.8106 |
1.8780 |
| 2.4663 |
3.8694 |
| H6 |
2.1381 |
1.0977 |
2.4154 |
3.1250 |
2.4663 |
| 3.3309 |
| H7 |
2.7743 |
2.3602 |
1.3571 |
2.4962 |
3.8694 |
3.3309 |
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Maximum atom distance is 3.8694Å
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.