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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 (Carbonotrithioate)
1A1' D3H
1910171554
InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)/p-2 INChIKey=
MP2/6-31G
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| S2 |
0.0000 |
1.8096 |
0.0000 |
|
1.5394 |
0.9514 |
0.0000 |
| S3 |
1.5672 |
-0.9048 |
0.0000 |
|
-1.5936 |
0.8574 |
0.0000 |
| S4 |
-1.5672 |
-0.9048 |
0.0000 |
|
0.0542 |
-1.8088 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
S4 |
| C1 |
| 1.8096 |
1.8096 |
1.8096 |
| S2 |
1.8096 |
| 3.1344 |
3.1344 |
| S3 |
1.8096 |
3.1344 |
| 3.1344 |
| S4 |
1.8096 |
3.1344 |
3.1344 |
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Maximum atom distance is 3.1344Å
between atoms S3 and S4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
S3 |
120.000 |
|
S2 |
C1 |
S4 |
120.000 |
|
S3 |
C1 |
S4 |
120.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.