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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
B3LYP/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5137 |
-1.1363 |
0.0000 |
|
-1.0826 |
0.6188 |
0.0000 |
F2 |
-0.5861 |
-1.9316 |
0.0000 |
|
-1.9783 |
-0.4008 |
0.0000 |
Br3 |
0.0000 |
0.7654 |
0.0000 |
|
0.7619 |
-0.0724 |
0.0000 |
H4 |
1.0963 |
-1.2929 |
0.9075 |
|
-1.1834 |
1.2136 |
0.9075 |
H5 |
1.0963 |
-1.2929 |
-0.9075 |
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-1.1834 |
1.2136 |
-0.9075 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Br3 |
H4 |
H5 |
C1 |
|
1.3572 |
1.9698 |
1.0897 |
1.0897 |
F2 |
1.3572 |
| 2.7599 |
2.0154 |
2.0154 |
Br3 |
1.9698 |
2.7599 |
| 2.5024 |
2.5024 |
H4 |
1.0897 |
2.0154 |
2.5024 |
| 1.8150 |
H5 |
1.0897 |
2.0154 |
2.5024 |
1.8150 |
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Maximum atom distance is 2.7599Å
between atoms F2 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Br3 |
110.755 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
H4 |
110.429 |
|
F2 |
C1 |
H5 |
110.429 |
Br3 |
C1 |
H4 |
106.149 |
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Br3 |
C1 |
H5 |
106.149 |
H4 |
C1 |
H5 |
112.769 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.