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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2CS (Thioketene)
1A1 C2V
1910171554
InChI=1S/C2H2S/c1-2-3/h1H2 INChIKey=CWMKZYCJCZVSHO-UHFFFAOYSA-N
PBEPBEultrafine/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.7612 |
|
-1.7612 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.4492 |
|
-0.4492 |
0.0000 |
0.0000 |
| S3 |
0.0000 |
0.0000 |
1.1188 |
|
1.1188 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
0.9372 |
-2.3190 |
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-2.3190 |
0.9372 |
0.0000 |
| H5 |
0.0000 |
-0.9372 |
-2.3190 |
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-2.3190 |
-0.9372 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
| C1 |
|
1.3121 |
2.8800 |
1.0906 |
1.0906 |
| C2 |
1.3121 |
| 1.5680 |
2.0915 |
2.0915 |
| S3 |
2.8800 |
1.5680 |
| 3.5632 |
3.5632 |
| H4 |
1.0906 |
2.0915 |
3.5632 |
| 1.8744 |
| H5 |
1.0906 |
2.0915 |
3.5632 |
1.8744 |
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Maximum atom distance is 3.5632Å
between atoms S3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
120.758 |
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C2 |
C1 |
H5 |
120.758 |
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H4 |
C1 |
H5 |
118.484 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.