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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
B2PLYP=FULLultrafine/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.0234 |
0.0000 |
|
0.5914 |
-0.8352 |
0.0000 |
| Br2 |
0.8416 |
-0.7208 |
0.0000 |
|
-1.1033 |
0.1019 |
0.0000 |
| Cl3 |
-1.7702 |
0.9423 |
0.0000 |
|
1.9892 |
0.2540 |
0.0000 |
| H4 |
0.3193 |
1.5338 |
0.8954 |
|
0.6258 |
-1.4362 |
0.8954 |
| H5 |
0.3193 |
1.5338 |
-0.8954 |
|
0.6258 |
-1.4362 |
-0.8954 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
H4 |
H5 |
| C1 |
| 1.9365 |
1.7721 |
1.0790 |
1.0790 |
| Br2 |
1.9365 |
| 3.0963 |
2.4814 |
2.4814 |
| Cl3 |
1.7721 |
3.0963 |
| 2.3489 |
2.3489 |
| H4 |
1.0790 |
2.4814 |
2.3489 |
| 1.7909 |
| H5 |
1.0790 |
2.4814 |
2.3489 |
1.7909 |
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Maximum atom distance is 3.0963Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
113.136 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H4 |
107.305 |
|
Br2 |
C1 |
H5 |
107.305 |
|
Cl3 |
C1 |
H4 |
108.495 |
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Cl3 |
C1 |
H5 |
108.495 |
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H4 |
C1 |
H5 |
112.171 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.