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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 CHBr2F (dibromofluoromethane)
1A' CS
1910171554
InChI=1S/CHBr2F/c2-1(3)4/h1H INChIKey=LTUTVFXOEGMHMP-UHFFFAOYSA-N
PBEPBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1051 |
0.8010 |
0.0000 |
|
-0.3455 |
0.7227 |
-0.1051 |
| H2 |
-1.0128 |
1.4162 |
0.0000 |
|
-0.6108 |
1.2777 |
-1.0128 |
| F3 |
1.0002 |
1.6025 |
0.0000 |
|
-0.6912 |
1.4458 |
1.0002 |
| Br4 |
-0.1051 |
-0.2949 |
1.6099 |
|
1.5797 |
0.4282 |
-0.1051 |
| Br5 |
-0.1051 |
-0.2949 |
-1.6099 |
|
-1.3252 |
-0.9604 |
-0.1051 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Br4 |
Br5 |
| C1 |
|
1.0966 |
1.3654 |
1.9475 |
1.9475 |
| H2 |
1.0966 |
| 2.0217 |
2.5187 |
2.5187 |
| F3 |
1.3654 |
2.0217 |
| 2.7229 |
2.7229 |
| Br4 |
1.9475 |
2.5187 |
2.7229 |
| 3.2198 |
| Br5 |
1.9475 |
2.5187 |
2.7229 |
3.2198 |
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Maximum atom distance is 3.2198Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Br4 |
109.290 |
|
F3 |
C1 |
Br5 |
109.290 |
|
Br4 |
C1 |
Br5 |
111.511 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
109.923 |
|
H2 |
C1 |
Br4 |
108.405 |
|
H2 |
C1 |
Br5 |
108.405 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.