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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2BrCl (Methane, bromochloro-)
1A' CS
1910171554
InChI=1S/CH2BrCl/c2-1-3/h1H2 INChIKey=JPOXNPPZZKNXOV-UHFFFAOYSA-N
QCISD/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 |
1.0323 |
0.0000 |
|
0.5946 |
-0.8438 |
0.0000 |
| Br2 |
0.8482 |
-0.7198 |
0.0000 |
|
-1.1080 |
0.0998 |
0.0000 |
| Cl3 |
-1.7838 |
0.9351 |
0.0000 |
|
1.9968 |
0.2631 |
0.0000 |
| H4 |
0.3185 |
1.5522 |
0.9097 |
|
0.6337 |
-1.4523 |
0.9097 |
| H5 |
0.3185 |
1.5522 |
-0.9097 |
|
0.6337 |
-1.4523 |
-0.9097 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
H4 |
H5 |
| C1 |
| 1.9466 |
1.7865 |
1.0951 |
1.0951 |
| Br2 |
1.9466 |
| 3.1091 |
2.5041 |
2.5041 |
| Cl3 |
1.7865 |
3.1091 |
| 2.3724 |
2.3724 |
| H4 |
1.0951 |
2.5041 |
2.3724 |
| 1.8193 |
| H5 |
1.0951 |
2.5041 |
2.3724 |
1.8193 |
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Maximum atom distance is 3.1091Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
112.715 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H4 |
107.495 |
|
Br2 |
C1 |
H5 |
107.495 |
|
Cl3 |
C1 |
H4 |
108.437 |
|
Cl3 |
C1 |
H5 |
108.437 |
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H4 |
C1 |
H5 |
112.328 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.