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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
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5099 |
-1.1212 |
0.0000 |
|
-1.0675 |
0.6145 |
0.0000 |
| F2 |
-0.5828 |
-1.9141 |
0.0000 |
|
-1.9610 |
-0.3976 |
0.0000 |
| Br3 |
0.0000 |
0.7576 |
0.0000 |
|
0.7542 |
-0.0723 |
0.0000 |
| H4 |
1.0931 |
-1.2809 |
0.9052 |
|
-1.1708 |
1.2103 |
0.9052 |
| H5 |
1.0931 |
-1.2809 |
-0.9052 |
|
-1.1708 |
1.2103 |
-0.9052 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
Br3 |
H4 |
H5 |
| C1 |
|
1.3501 |
1.9468 |
1.0886 |
1.0886 |
| F2 |
1.3501 |
| 2.7346 |
2.0073 |
2.0073 |
| Br3 |
1.9468 |
2.7346 |
| 2.4840 |
2.4840 |
| H4 |
1.0886 |
2.0073 |
2.4840 |
| 1.8105 |
| H5 |
1.0886 |
2.0073 |
2.4840 |
1.8105 |
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Maximum atom distance is 2.7346Å
between atoms F2 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
Br3 |
110.781 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
H4 |
110.333 |
|
F2 |
C1 |
H5 |
110.333 |
|
Br3 |
C1 |
H4 |
106.373 |
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Br3 |
C1 |
H5 |
106.373 |
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H4 |
C1 |
H5 |
112.514 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.