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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
B1B95/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1022 |
0.7961 |
0.0000 |
|
-0.3482 |
0.7159 |
-0.1022 |
H2 |
-1.0118 |
1.3873 |
0.0000 |
|
-0.6068 |
1.2476 |
-1.0118 |
F3 |
0.9752 |
1.5884 |
0.0000 |
|
-0.6948 |
1.4284 |
0.9752 |
Br4 |
-0.1022 |
-0.2923 |
1.5935 |
|
1.5608 |
0.4341 |
-0.1022 |
Br5 |
-0.1022 |
-0.2923 |
-1.5935 |
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-1.3051 |
-0.9598 |
-0.1022 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
F3 |
Br4 |
Br5 |
C1 |
|
1.0849 |
1.3373 |
1.9297 |
1.9297 |
H2 |
1.0849 |
| 1.9972 |
2.4875 |
2.4875 |
F3 |
1.3373 |
1.9972 |
| 2.6901 |
2.6901 |
Br4 |
1.9297 |
2.4875 |
2.6901 |
| 3.1870 |
Br5 |
1.9297 |
2.4875 |
2.6901 |
3.1870 |
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Maximum atom distance is 3.1870Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
C1 |
Br4 |
109.521 |
|
F3 |
C1 |
Br5 |
109.521 |
Br4 |
C1 |
Br5 |
111.332 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
110.648 |
|
H2 |
C1 |
Br4 |
107.900 |
H2 |
C1 |
Br5 |
107.900 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.