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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
SVWN/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5051 |
-1.1178 |
0.0000 |
|
-1.0644 |
0.6097 |
0.0000 |
F2 |
-0.5812 |
-1.9064 |
0.0000 |
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-1.9533 |
-0.3962 |
0.0000 |
Br3 |
0.0000 |
0.7546 |
0.0000 |
|
0.7512 |
-0.0722 |
0.0000 |
H4 |
1.0999 |
-1.2738 |
0.9140 |
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-1.1628 |
1.2166 |
0.9140 |
H5 |
1.0999 |
-1.2738 |
-0.9140 |
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-1.1628 |
1.2166 |
-0.9140 |
Atom - Atom Distances (Å)
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C1 |
F2 |
Br3 |
H4 |
H5 |
C1 |
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1.3424 |
1.9394 |
1.1016 |
1.1016 |
F2 |
1.3424 |
| 2.7238 |
2.0153 |
2.0153 |
Br3 |
1.9394 |
2.7238 |
| 2.4819 |
2.4819 |
H4 |
1.1016 |
2.0153 |
2.4819 |
| 1.8280 |
H5 |
1.1016 |
2.0153 |
2.4819 |
1.8280 |
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Maximum atom distance is 2.7238Å
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 |
110.880 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
H4 |
110.714 |
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F2 |
C1 |
H5 |
110.714 |
Br3 |
C1 |
H4 |
106.102 |
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Br3 |
C1 |
H5 |
106.102 |
H4 |
C1 |
H5 |
112.145 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.