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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
MP2/SDD
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5568 |
-1.1374 |
0.0000 |
|
-1.0765 |
0.6670 |
0.0000 |
F2 |
-0.6188 |
-1.9926 |
0.0000 |
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-2.0442 |
-0.4179 |
0.0000 |
Br3 |
0.0000 |
0.7839 |
0.0000 |
|
0.7800 |
-0.0778 |
0.0000 |
H4 |
1.1140 |
-1.3385 |
0.9202 |
|
-1.2213 |
1.2414 |
0.9202 |
H5 |
1.1140 |
-1.3385 |
-0.9202 |
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-1.2213 |
1.2414 |
-0.9202 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Br3 |
H4 |
H5 |
C1 |
|
1.4537 |
2.0003 |
1.0944 |
1.0944 |
F2 |
1.4537 |
| 2.8445 |
2.0681 |
2.0681 |
Br3 |
2.0003 |
2.8445 |
| 2.5675 |
2.5675 |
H4 |
1.0944 |
2.0681 |
2.5675 |
| 1.8405 |
H5 |
1.0944 |
2.0681 |
2.5675 |
1.8405 |
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Maximum atom distance is 2.8445Å
between atoms F2 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Br3 |
109.871 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
H4 |
107.675 |
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F2 |
C1 |
H5 |
107.675 |
Br3 |
C1 |
H4 |
108.553 |
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Br3 |
C1 |
H5 |
108.553 |
H4 |
C1 |
H5 |
114.463 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.