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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
PBEPBE/3-21G
Point group is Cs
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0475 |
1.3252 |
0.0000 |
|
1.3204 |
0.1215 |
0.0000 |
Cl2 |
0.0475 |
-0.5543 |
0.0000 |
|
-0.5560 |
0.0164 |
0.0000 |
H3 |
-1.0915 |
1.4715 |
0.0000 |
|
1.5302 |
-1.0074 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
C1 |
| 1.8794 |
1.1483 |
Cl2 |
1.8794 |
| 2.3240 |
H3 |
1.1483 |
2.3240 |
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Maximum atom distance is 2.3240Å
between atoms Cl2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Cl2 |
C1 |
H3 |
97.322 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.