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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
G3B3
This model chemistry uses a geometry from
B3LYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0457 |
1.2144 |
0.0000 |
|
1.2150 |
-0.0262 |
0.0000 |
| Cl2 |
0.0457 |
-0.5130 |
0.0000 |
|
-0.5094 |
0.0759 |
0.0000 |
| H3 |
-1.0503 |
1.4349 |
0.0000 |
|
1.3703 |
-1.1333 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
H3 |
| C1 |
| 1.7274 |
1.1179 |
| Cl2 |
1.7274 |
| 2.2351 |
| H3 |
1.1179 |
2.2351 |
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Maximum atom distance is 2.2351Å
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 |
101.098 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.