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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
MP2=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.0094 |
0.0000 |
|
-0.5526 |
0.8447 |
0.0000 |
| Br2 |
0.8750 |
-0.7072 |
0.0000 |
|
1.1194 |
-0.1128 |
0.0000 |
| Cl3 |
-1.8360 |
0.9137 |
0.0000 |
|
-2.0366 |
-0.2405 |
0.0000 |
| H4 |
0.2924 |
1.5820 |
0.9054 |
|
-0.6214 |
1.4840 |
0.9054 |
| H5 |
0.2924 |
1.5820 |
-0.9054 |
|
-0.6214 |
1.4840 |
-0.9054 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
H4 |
H5 |
| C1 |
| 1.9268 |
1.8385 |
1.1105 |
1.1105 |
| Br2 |
1.9268 |
| 3.1586 |
2.5298 |
2.5298 |
| Cl3 |
1.8385 |
3.1586 |
| 2.4075 |
2.4075 |
| H4 |
1.1105 |
2.5298 |
2.4075 |
| 1.8108 |
| H5 |
1.1105 |
2.5298 |
2.4075 |
1.8108 |
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Maximum atom distance is 3.1586Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
114.024 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H4 |
109.867 |
|
Br2 |
C1 |
H5 |
109.867 |
|
Cl3 |
C1 |
H4 |
106.845 |
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Cl3 |
C1 |
H5 |
106.845 |
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H4 |
C1 |
H5 |
109.244 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.