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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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.0240 |
0.0000 |
|
-0.5865 |
0.8395 |
0.0000 |
| Br2 |
0.8409 |
-0.7201 |
0.0000 |
|
1.1018 |
-0.1087 |
0.0000 |
| Cl3 |
-1.7691 |
0.9401 |
0.0000 |
|
-1.9886 |
-0.2426 |
0.0000 |
| H4 |
0.3207 |
1.5392 |
0.9060 |
|
-0.6186 |
1.4455 |
0.9060 |
| H5 |
0.3207 |
1.5392 |
-0.9060 |
|
-0.6186 |
1.4455 |
-0.9060 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
H4 |
H5 |
| C1 |
| 1.9363 |
1.7711 |
1.0905 |
1.0905 |
| Br2 |
1.9363 |
| 3.0933 |
2.4892 |
2.4892 |
| Cl3 |
1.7711 |
3.0933 |
| 2.3552 |
2.3552 |
| H4 |
1.0905 |
2.4892 |
2.3552 |
| 1.8120 |
| H5 |
1.0905 |
2.4892 |
2.3552 |
1.8120 |
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Maximum atom distance is 3.0933Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
113.023 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H4 |
107.328 |
|
Br2 |
C1 |
H5 |
107.328 |
|
Cl3 |
C1 |
H4 |
108.433 |
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Cl3 |
C1 |
H5 |
108.433 |
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H4 |
C1 |
H5 |
112.367 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.