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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 HCCl (Chloromethylene)
1A' CS
1910171554
InChI=1S/CHCl/c1-2/h1H INChIKey=LKYXEULZVGJVTG-UHFFFAOYSA-N
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0457 |
1.1977 |
0.0000 |
|
1.1984 |
-0.0226 |
0.0000 |
| Cl2 |
0.0457 |
-0.5065 |
0.0000 |
|
-0.5031 |
0.0744 |
0.0000 |
| H3 |
-1.0507 |
1.4244 |
0.0000 |
|
1.3623 |
-1.1301 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
H3 |
| C1 |
| 1.7042 |
1.1196 |
| Cl2 |
1.7042 |
| 2.2205 |
| H3 |
1.1196 |
2.2205 |
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Maximum atom distance is 2.2205Å
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 |
101.683 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.