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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 CH2BrF (Methane, bromofluoro-)
1A' CS
1910171554
InChI=1S/CH2BrF/c2-1-3/h1H2 INChIKey=LHMHCLYDBQOYTO-UHFFFAOYSA-N
LSDA/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5044 |
-1.1173 |
0.0000 |
|
-1.1603 |
0.3955 |
0.0000 |
F2 |
-0.5811 |
-1.9093 |
0.0000 |
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-1.8452 |
-0.7606 |
0.0000 |
Br3 |
0.0000 |
0.7553 |
0.0000 |
|
0.7519 |
0.0720 |
0.0000 |
H4 |
1.1021 |
-1.2744 |
0.9209 |
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-1.3737 |
0.9755 |
0.9209 |
H5 |
1.1021 |
-1.2744 |
-0.9209 |
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-1.3737 |
0.9755 |
-0.9209 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Br3 |
H4 |
H5 |
C1 |
|
1.3437 |
1.9393 |
1.1091 |
1.1091 |
F2 |
1.3437 |
| 2.7273 |
2.0210 |
2.0210 |
Br3 |
1.9393 |
2.7273 |
| 2.4865 |
2.4865 |
H4 |
1.1091 |
2.0210 |
2.4865 |
| 1.8418 |
H5 |
1.1091 |
2.0210 |
2.4865 |
1.8418 |
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Maximum atom distance is 2.7273Å
between atoms F2 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Br3 |
111.043 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
H4 |
110.601 |
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F2 |
C1 |
H5 |
110.601 |
Br3 |
C1 |
H4 |
106.081 |
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Br3 |
C1 |
H5 |
106.081 |
H4 |
C1 |
H5 |
112.265 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.