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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 Cl2CS (Thiophosgene)
1A1 C2V
1910171554
InChI=1S/CCl2S/c2-1(3)4 INChIKey=ZWZVWGITAAIFPS-UHFFFAOYSA-N
B3LYP/LANL2DZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1616 |
|
0.1616 |
0.0000 |
0.0000 |
| S2 |
0.0000 |
0.0000 |
1.8017 |
|
1.8017 |
0.0000 |
0.0000 |
| Cl3 |
0.0000 |
1.4879 |
-0.8764 |
|
-0.8764 |
1.4879 |
0.0000 |
| Cl4 |
0.0000 |
-1.4879 |
-0.8764 |
|
-0.8764 |
-1.4879 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
Cl3 |
Cl4 |
| C1 |
| 1.6401 |
1.8141 |
1.8141 |
| S2 |
1.6401 |
| 3.0636 |
3.0636 |
| Cl3 |
1.8141 |
3.0636 |
| 2.9757 |
| Cl4 |
1.8141 |
3.0636 |
2.9757 |
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Maximum atom distance is 3.0636Å
between atoms S2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
Cl3 |
124.899 |
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S2 |
C1 |
Cl4 |
124.899 |
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Cl3 |
C1 |
Cl4 |
110.201 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.