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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
B3LYP/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.0609 |
0.0000 |
|
0.5983 |
-0.8761 |
0.0000 |
| Br2 |
0.8822 |
-0.7442 |
0.0000 |
|
-1.1482 |
0.1171 |
0.0000 |
| Cl3 |
-1.8522 |
0.9728 |
0.0000 |
|
2.0781 |
0.2412 |
0.0000 |
| H4 |
0.3053 |
1.5729 |
0.9081 |
|
0.6350 |
-1.4710 |
0.9081 |
| H5 |
0.3053 |
1.5729 |
-0.9081 |
|
0.6350 |
-1.4710 |
-0.9081 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
H4 |
H5 |
| C1 |
| 2.0092 |
1.8543 |
1.0863 |
1.0863 |
| Br2 |
2.0092 |
| 3.2287 |
2.5547 |
2.5547 |
| Cl3 |
1.8543 |
3.2287 |
| 2.4165 |
2.4165 |
| H4 |
1.0863 |
2.5547 |
2.4165 |
| 1.8163 |
| H5 |
1.0863 |
2.5547 |
2.4165 |
1.8163 |
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Maximum atom distance is 3.2287Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
113.321 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H4 |
107.462 |
|
Br2 |
C1 |
H5 |
107.462 |
|
Cl3 |
C1 |
H4 |
107.643 |
|
Cl3 |
C1 |
H5 |
107.643 |
|
H4 |
C1 |
H5 |
113.442 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.