|
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
MP4/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3118 |
1.1047 |
0.0000 |
|
0.0190 |
1.7149 |
0.0000 |
| C2 |
0.0000 |
0.7712 |
0.0000 |
|
0.5953 |
0.4902 |
0.0000 |
| S3 |
-0.7053 |
-0.8617 |
0.0000 |
|
-0.2169 |
-1.0923 |
0.0000 |
| H4 |
2.1079 |
0.3486 |
0.0000 |
|
-1.0708 |
1.8489 |
0.0000 |
| H5 |
1.6088 |
2.1602 |
0.0000 |
|
0.6451 |
2.6151 |
0.0000 |
| H6 |
-0.7755 |
1.5507 |
0.0000 |
|
1.6901 |
0.3870 |
0.0000 |
| H7 |
0.4734 |
-1.5271 |
0.0000 |
|
-1.4799 |
-0.6052 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3535 |
2.8170 |
1.0980 |
1.0965 |
2.1344 |
2.7621 |
| C2 |
1.3535 |
| 1.7787 |
2.1499 |
2.1255 |
1.0996 |
2.3466 |
| S3 |
2.8170 |
1.7787 |
| 3.0625 |
3.8062 |
2.4135 |
1.3536 |
| H4 |
1.0980 |
2.1499 |
3.0625 |
| 1.8791 |
3.1240 |
2.4879 |
| H5 |
1.0965 |
2.1255 |
3.8062 |
1.8791 |
| 2.4610 |
3.8582 |
| H6 |
2.1344 |
1.0996 |
2.4135 |
3.1240 |
2.4610 |
| 3.3216 |
| H7 |
2.7621 |
2.3466 |
1.3536 |
2.4879 |
3.8582 |
3.3216 |
|
Maximum atom distance is 3.8582Å
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.