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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/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.0222 |
0.0000 |
|
0.5878 |
-0.8363 |
0.0000 |
Br2 |
0.8426 |
-0.7199 |
0.0000 |
|
-1.1034 |
0.1045 |
0.0000 |
Cl3 |
-1.7720 |
0.9412 |
0.0000 |
|
1.9910 |
0.2489 |
0.0000 |
H4 |
0.3165 |
1.5322 |
0.8884 |
|
0.6221 |
-1.4356 |
0.8884 |
H5 |
0.3165 |
1.5322 |
-0.8884 |
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0.6221 |
-1.4356 |
-0.8884 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Cl3 |
H4 |
H5 |
C1 |
| 1.9352 |
1.7739 |
1.0722 |
1.0722 |
Br2 |
1.9352 |
| 3.0977 |
2.4776 |
2.4776 |
Cl3 |
1.7739 |
3.0977 |
| 2.3453 |
2.3453 |
H4 |
1.0722 |
2.4776 |
2.3453 |
| 1.7768 |
H5 |
1.0722 |
2.4776 |
2.3453 |
1.7768 |
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Maximum atom distance is 3.0977Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
Cl3 |
113.195 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H4 |
107.440 |
|
Br2 |
C1 |
H5 |
107.440 |
Cl3 |
C1 |
H4 |
108.458 |
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Cl3 |
C1 |
H5 |
108.458 |
H4 |
C1 |
H5 |
111.908 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.