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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
PBE1PBE/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.2877 |
1.1364 |
0.0000 |
|
1.6967 |
0.2660 |
0.0000 |
C2 |
0.0000 |
0.7938 |
0.0000 |
|
0.6111 |
-0.5066 |
0.0000 |
S3 |
-0.6936 |
-0.8837 |
0.0000 |
|
-1.1229 |
0.0300 |
0.0000 |
H4 |
2.0934 |
0.4083 |
0.0000 |
|
1.6504 |
1.3511 |
0.0000 |
H5 |
1.5733 |
2.1832 |
0.0000 |
|
2.6849 |
-0.1821 |
0.0000 |
H6 |
-0.7948 |
1.5322 |
0.0000 |
|
0.6723 |
-1.5898 |
0.0000 |
H7 |
0.4994 |
-1.5663 |
0.0000 |
|
-0.8871 |
1.3841 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.3324 |
2.8295 |
1.0860 |
1.0850 |
2.1197 |
2.8153 |
C2 |
1.3324 |
| 1.8152 |
2.1286 |
2.0990 |
1.0849 |
2.4123 |
S3 |
2.8295 |
1.8152 |
| 3.0719 |
3.8137 |
2.4180 |
1.3745 |
H4 |
1.0860 |
2.1286 |
3.0719 |
| 1.8495 |
3.0992 |
2.5377 |
H5 |
1.0850 |
2.0990 |
3.8137 |
1.8495 |
| 2.4560 |
3.9002 |
H6 |
2.1197 |
1.0849 |
2.4180 |
3.0992 |
2.4560 |
| 3.3579 |
H7 |
2.8153 |
2.4123 |
1.3745 |
2.5377 |
3.9002 |
3.3579 |
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Maximum atom distance is 3.9002Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S3 |
127.363 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
122.207 |
|
C2 |
C1 |
H4 |
123.000 |
C2 |
C1 |
H5 |
120.165 |
|
C2 |
S3 |
H7 |
97.313 |
S3 |
C2 |
H6 |
110.429 |
|
H4 |
C1 |
H5 |
116.835 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.