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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
B2PLYP=FULLultrafine/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.2885 |
1.1083 |
0.0000 |
|
-0.0186 |
1.6994 |
0.0000 |
C2 |
0.0000 |
0.7645 |
0.0000 |
|
0.5741 |
0.5049 |
0.0000 |
S3 |
-0.6927 |
-0.8599 |
0.0000 |
|
-0.1883 |
-1.0881 |
0.0000 |
H4 |
2.0859 |
0.3747 |
0.0000 |
|
-1.0961 |
1.8139 |
0.0000 |
H5 |
1.5699 |
2.1532 |
0.0000 |
|
0.5802 |
2.6008 |
0.0000 |
H6 |
-0.7761 |
1.5217 |
0.0000 |
|
1.6552 |
0.4221 |
0.0000 |
H7 |
0.4727 |
-1.5272 |
0.0000 |
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-1.4590 |
-0.6535 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.3335 |
2.7926 |
1.0835 |
1.0822 |
2.1055 |
2.7588 |
C2 |
1.3335 |
| 1.7660 |
2.1220 |
2.0960 |
1.0842 |
2.3399 |
S3 |
2.7926 |
1.7660 |
| 3.0406 |
3.7681 |
2.3831 |
1.3429 |
H4 |
1.0835 |
2.1220 |
3.0406 |
| 1.8518 |
3.0833 |
2.4939 |
H5 |
1.0822 |
2.0960 |
3.7681 |
1.8518 |
| 2.4295 |
3.8404 |
H6 |
2.1055 |
1.0842 |
2.3831 |
3.0833 |
2.4295 |
| 3.2947 |
H7 |
2.7588 |
2.3399 |
1.3429 |
2.4939 |
3.8404 |
3.2947 |
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Maximum atom distance is 3.8404Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S3 |
128.032 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
120.769 |
|
C2 |
C1 |
H4 |
122.454 |
C2 |
C1 |
H5 |
120.012 |
|
C2 |
S3 |
H7 |
96.698 |
S3 |
C2 |
H6 |
111.199 |
|
H4 |
C1 |
H5 |
117.534 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.