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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 CH2BrCl (Methane, bromochloro-)
1A' CS
1910171554
InChI=1S/CH2BrCl/c2-1-3/h1H2 INChIKey=JPOXNPPZZKNXOV-UHFFFAOYSA-N
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.0165 |
0.0000 |
|
-0.5885 |
0.8289 |
0.0000 |
| Br2 |
0.8483 |
-0.7136 |
0.0000 |
|
1.1048 |
-0.0908 |
0.0000 |
| Cl3 |
-1.7829 |
0.9290 |
0.0000 |
|
-1.9916 |
-0.2747 |
0.0000 |
| H4 |
0.3097 |
1.5421 |
0.8984 |
|
-0.6402 |
1.4368 |
0.8984 |
| H5 |
0.3097 |
1.5421 |
-0.8984 |
|
-0.6402 |
1.4368 |
-0.8984 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
H4 |
H5 |
| C1 |
| 1.9269 |
1.7851 |
1.0860 |
1.0860 |
| Br2 |
1.9269 |
| 3.1018 |
2.4871 |
2.4871 |
| Cl3 |
1.7851 |
3.1018 |
| 2.3584 |
2.3584 |
| H4 |
1.0860 |
2.4871 |
2.3584 |
| 1.7967 |
| H5 |
1.0860 |
2.4871 |
2.3584 |
1.7967 |
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Maximum atom distance is 3.1018Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
113.505 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H4 |
106.987 |
|
Br2 |
C1 |
H5 |
106.987 |
|
Cl3 |
C1 |
H4 |
108.633 |
|
Cl3 |
C1 |
H5 |
108.633 |
|
H4 |
C1 |
H5 |
112.155 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.