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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
HF/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5088 |
-1.1167 |
0.0000 |
|
-1.0636 |
0.6120 |
0.0000 |
| F2 |
-0.5789 |
-1.8911 |
0.0000 |
|
-1.9373 |
-0.3977 |
0.0000 |
| Br3 |
0.0000 |
0.7515 |
0.0000 |
|
0.7481 |
-0.0710 |
0.0000 |
| H4 |
1.0787 |
-1.2907 |
0.8942 |
|
-1.1830 |
1.1958 |
0.8942 |
| H5 |
1.0787 |
-1.2907 |
-0.8942 |
|
-1.1830 |
1.1958 |
-0.8942 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
Br3 |
H4 |
H5 |
| C1 |
|
1.3353 |
1.9362 |
1.0745 |
1.0745 |
| F2 |
1.3353 |
| 2.7053 |
1.9768 |
1.9768 |
| Br3 |
1.9362 |
2.7053 |
| 2.4766 |
2.4766 |
| H4 |
1.0745 |
1.9768 |
2.4766 |
| 1.7883 |
| H5 |
1.0745 |
1.9768 |
2.4766 |
1.7883 |
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Maximum atom distance is 2.7053Å
between atoms F2 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
Br3 |
110.214 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
H4 |
109.762 |
|
F2 |
C1 |
H5 |
109.762 |
|
Br3 |
C1 |
H4 |
107.195 |
|
Br3 |
C1 |
H5 |
107.195 |
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H4 |
C1 |
H5 |
112.644 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.