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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
MP3/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5196 |
-1.1246 |
0.0000 |
|
-1.1681 |
0.4124 |
0.0000 |
F2 |
-0.5900 |
-1.9170 |
0.0000 |
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-1.8536 |
-0.7662 |
0.0000 |
Br3 |
0.0000 |
0.7598 |
0.0000 |
|
0.7565 |
0.0709 |
0.0000 |
H4 |
1.0963 |
-1.2963 |
0.9058 |
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-1.3929 |
0.9706 |
0.9058 |
H5 |
1.0963 |
-1.2963 |
-0.9058 |
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-1.3929 |
0.9706 |
-0.9058 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Br3 |
H4 |
H5 |
C1 |
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1.3635 |
1.9547 |
1.0875 |
1.0875 |
F2 |
1.3635 |
| 2.7411 |
2.0123 |
2.0123 |
Br3 |
1.9547 |
2.7411 |
| 2.5000 |
2.5000 |
H4 |
1.0875 |
2.0123 |
2.5000 |
| 1.8116 |
H5 |
1.0875 |
2.0123 |
2.5000 |
1.8116 |
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Maximum atom distance is 2.7411Å
between atoms F2 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Br3 |
110.120 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
H4 |
109.866 |
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F2 |
C1 |
H5 |
109.866 |
Br3 |
C1 |
H4 |
107.049 |
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Br3 |
C1 |
H5 |
107.049 |
H4 |
C1 |
H5 |
112.802 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.