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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 CH2BrF (Methane, bromofluoro-)
1A' CS
1910171554
InChI=1S/CH2BrF/c2-1-3/h1H2 INChIKey=LHMHCLYDBQOYTO-UHFFFAOYSA-N
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5107 |
-1.1243 |
0.0000 |
|
-1.0705 |
0.6156 |
0.0000 |
| F2 |
-0.5843 |
-1.9218 |
0.0000 |
|
-1.9688 |
-0.3984 |
0.0000 |
| Br3 |
0.0000 |
0.7605 |
0.0000 |
|
0.7570 |
-0.0725 |
0.0000 |
| H4 |
1.0973 |
-1.2867 |
0.9136 |
|
-1.1762 |
1.2150 |
0.9136 |
| H5 |
1.0973 |
-1.2867 |
-0.9136 |
|
-1.1762 |
1.2150 |
-0.9136 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
Br3 |
H4 |
H5 |
| C1 |
|
1.3547 |
1.9528 |
1.0978 |
1.0978 |
| F2 |
1.3547 |
| 2.7452 |
2.0164 |
2.0164 |
| Br3 |
1.9528 |
2.7452 |
| 2.4959 |
2.4959 |
| H4 |
1.0978 |
2.0164 |
2.4959 |
| 1.8272 |
| H5 |
1.0978 |
2.0164 |
2.4959 |
1.8272 |
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Maximum atom distance is 2.7452Å
between atoms F2 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
Br3 |
110.904 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
H4 |
110.176 |
|
F2 |
C1 |
H5 |
110.176 |
|
Br3 |
C1 |
H4 |
106.408 |
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Br3 |
C1 |
H5 |
106.408 |
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H4 |
C1 |
H5 |
112.656 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.