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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
QCISD/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5355 |
-1.1716 |
0.0000 |
|
-1.2169 |
0.4227 |
0.0000 |
F2 |
-0.6063 |
-1.9872 |
0.0000 |
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-1.9211 |
-0.7910 |
0.0000 |
Br3 |
0.0000 |
0.7875 |
0.0000 |
|
0.7840 |
0.0743 |
0.0000 |
H4 |
1.1219 |
-1.3244 |
0.9058 |
|
-1.4243 |
0.9920 |
0.9058 |
H5 |
1.1219 |
-1.3244 |
-0.9058 |
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-1.4243 |
0.9920 |
-0.9058 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Br3 |
H4 |
H5 |
C1 |
|
1.4032 |
2.0309 |
1.0898 |
1.0898 |
F2 |
1.4032 |
| 2.8401 |
2.0608 |
2.0608 |
Br3 |
2.0309 |
2.8401 |
| 2.5572 |
2.5572 |
H4 |
1.0898 |
2.0608 |
2.5572 |
| 1.8117 |
H5 |
1.0898 |
2.0608 |
2.5572 |
1.8117 |
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Maximum atom distance is 2.8401Å
between atoms F2 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Br3 |
110.248 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
H4 |
110.876 |
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F2 |
C1 |
H5 |
110.876 |
Br3 |
C1 |
H4 |
106.089 |
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Br3 |
C1 |
H5 |
106.089 |
H4 |
C1 |
H5 |
112.436 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.