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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
B97D3/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5238 |
-1.1341 |
0.0000 |
|
-1.0789 |
0.6297 |
0.0000 |
| F2 |
-0.5927 |
-1.9436 |
0.0000 |
|
-1.9913 |
-0.4043 |
0.0000 |
| Br3 |
0.0000 |
0.7688 |
0.0000 |
|
0.7653 |
-0.0735 |
0.0000 |
| H4 |
1.0956 |
-1.3057 |
0.9216 |
|
-1.1950 |
1.2153 |
0.9216 |
| H5 |
1.0956 |
-1.3057 |
-0.9216 |
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-1.1950 |
1.2153 |
-0.9216 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
Br3 |
H4 |
H5 |
| C1 |
|
1.3790 |
1.9737 |
1.0980 |
1.0980 |
| F2 |
1.3790 |
| 2.7764 |
2.0264 |
2.0264 |
| Br3 |
1.9737 |
2.7764 |
| 2.5206 |
2.5206 |
| H4 |
1.0980 |
2.0264 |
2.5206 |
| 1.8431 |
| H5 |
1.0980 |
2.0264 |
2.5206 |
1.8431 |
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Maximum atom distance is 2.7764Å
between atoms F2 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
Br3 |
110.555 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
H4 |
109.262 |
|
F2 |
C1 |
H5 |
109.262 |
|
Br3 |
C1 |
H4 |
106.789 |
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Br3 |
C1 |
H5 |
106.789 |
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H4 |
C1 |
H5 |
114.129 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.