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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
HF/LANL2DZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.0515 |
0.0000 |
|
-0.5935 |
0.8679 |
0.0000 |
Br2 |
0.8716 |
-0.7315 |
0.0000 |
|
1.1324 |
-0.1118 |
0.0000 |
Cl3 |
-1.8296 |
0.9510 |
0.0000 |
|
-2.0470 |
-0.2478 |
0.0000 |
H4 |
0.2976 |
1.5631 |
0.8909 |
|
-0.6367 |
1.4582 |
0.8909 |
H5 |
0.2976 |
1.5631 |
-0.8909 |
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-0.6367 |
1.4582 |
-0.8909 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Cl3 |
H4 |
H5 |
C1 |
| 1.9846 |
1.8323 |
1.0696 |
1.0696 |
Br2 |
1.9846 |
| 3.1824 |
2.5275 |
2.5275 |
Cl3 |
1.8323 |
3.1824 |
| 2.3860 |
2.3860 |
H4 |
1.0696 |
2.5275 |
2.3860 |
| 1.7818 |
H5 |
1.0696 |
2.5275 |
2.3860 |
1.7818 |
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Maximum atom distance is 3.1824Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
Cl3 |
112.911 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H4 |
107.911 |
|
Br2 |
C1 |
H5 |
107.911 |
Cl3 |
C1 |
H4 |
107.698 |
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Cl3 |
C1 |
H5 |
107.698 |
H4 |
C1 |
H5 |
112.805 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.