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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
MP2/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1065 |
0.7912 |
0.0000 |
|
-0.3486 |
0.7103 |
-0.1065 |
H2 |
-0.9923 |
1.4167 |
0.0000 |
|
-0.6242 |
1.2718 |
-0.9923 |
F3 |
1.0092 |
1.5865 |
0.0000 |
|
-0.6990 |
1.4243 |
1.0092 |
Br4 |
-0.1065 |
-0.2920 |
1.5986 |
|
1.5638 |
0.4421 |
-0.1065 |
Br5 |
-0.1065 |
-0.2920 |
-1.5986 |
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-1.3065 |
-0.9665 |
-0.1065 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
F3 |
Br4 |
Br5 |
C1 |
|
1.0845 |
1.3702 |
1.9311 |
1.9311 |
H2 |
1.0845 |
| 2.0087 |
2.5021 |
2.5021 |
F3 |
1.3702 |
2.0087 |
| 2.7073 |
2.7073 |
Br4 |
1.9311 |
2.5021 |
2.7073 |
| 3.1973 |
Br5 |
1.9311 |
2.5021 |
2.7073 |
3.1973 |
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Maximum atom distance is 3.1973Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
C1 |
Br4 |
109.003 |
|
F3 |
C1 |
Br5 |
109.003 |
Br4 |
C1 |
Br5 |
111.757 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
109.288 |
|
H2 |
C1 |
Br4 |
108.879 |
H2 |
C1 |
Br5 |
108.879 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.