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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 HCCl (Chloromethylene)
1A' CS
1910171554
InChI=1S/CHCl/c1-2/h1H INChIKey=LKYXEULZVGJVTG-UHFFFAOYSA-N
wB97X-D/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0454 |
1.1988 |
0.0000 |
|
1.1993 |
-0.0263 |
0.0000 |
| Cl2 |
0.0454 |
-0.5059 |
0.0000 |
|
-0.5023 |
0.0755 |
0.0000 |
| H3 |
-1.0435 |
1.4077 |
0.0000 |
|
1.3429 |
-1.1257 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
H3 |
| C1 |
| 1.7047 |
1.1087 |
| Cl2 |
1.7047 |
| 2.2017 |
| H3 |
1.1087 |
2.2017 |
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Maximum atom distance is 2.2017Å
between atoms Cl2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
H3 |
100.864 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.