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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
HF/CEP-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.3105 |
1.1300 |
0.0000 |
|
1.7087 |
0.2731 |
0.0000 |
C2 |
0.0000 |
0.8015 |
0.0000 |
|
0.6126 |
-0.5168 |
0.0000 |
S3 |
-0.7027 |
-0.8818 |
0.0000 |
|
-1.1271 |
0.0314 |
0.0000 |
H4 |
2.1025 |
0.3962 |
0.0000 |
|
1.6585 |
1.3516 |
0.0000 |
H5 |
1.6003 |
2.1714 |
0.0000 |
|
2.6916 |
-0.1768 |
0.0000 |
H6 |
-0.7763 |
1.5487 |
0.0000 |
|
0.6833 |
-1.5919 |
0.0000 |
H7 |
0.4538 |
-1.5966 |
0.0000 |
|
-0.9278 |
1.3764 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.3511 |
2.8461 |
1.0797 |
1.0810 |
2.1284 |
2.8580 |
C2 |
1.3511 |
| 1.8241 |
2.1412 |
2.1066 |
1.0775 |
2.4407 |
S3 |
2.8461 |
1.8241 |
| 3.0826 |
3.8244 |
2.4316 |
1.3596 |
H4 |
1.0797 |
2.1412 |
3.0826 |
| 1.8449 |
3.1009 |
2.5864 |
H5 |
1.0810 |
2.1066 |
3.8244 |
1.8449 |
| 2.4568 |
3.9386 |
H6 |
2.1284 |
1.0775 |
2.4316 |
3.1009 |
2.4568 |
| 3.3773 |
H7 |
2.8580 |
2.4407 |
1.3596 |
2.5864 |
3.9386 |
3.3773 |
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Maximum atom distance is 3.9386Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S3 |
126.732 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
122.019 |
|
C2 |
C1 |
H4 |
123.109 |
C2 |
C1 |
H5 |
119.625 |
|
C2 |
S3 |
H7 |
99.061 |
S3 |
C2 |
H6 |
111.249 |
|
H4 |
C1 |
H5 |
117.266 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.