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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 CHBr2F (dibromofluoromethane)
1A' CS
1910171554
InChI=1S/CHBr2F/c2-1(3)4/h1H INChIKey=LTUTVFXOEGMHMP-UHFFFAOYSA-N
HF/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1022 |
0.7697 |
0.0000 |
|
-0.3401 |
0.6905 |
-0.1022 |
| H2 |
-1.0303 |
1.3659 |
0.0000 |
|
-0.6036 |
1.2253 |
-1.0303 |
| F3 |
0.9772 |
1.6173 |
0.0000 |
|
-0.7147 |
1.4508 |
0.9772 |
| Br4 |
-0.1022 |
-0.2934 |
1.6159 |
|
1.5793 |
0.4509 |
-0.1022 |
| Br5 |
-0.1022 |
-0.2934 |
-1.6159 |
|
-1.3199 |
-0.9773 |
-0.1022 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Br4 |
Br5 |
| C1 |
|
1.1031 |
1.3724 |
1.9343 |
1.9343 |
| H2 |
1.1031 |
| 2.0232 |
2.4952 |
2.4952 |
| F3 |
1.3724 |
2.0232 |
| 2.7253 |
2.7253 |
| Br4 |
1.9343 |
2.4952 |
2.7253 |
| 3.2319 |
| Br5 |
1.9343 |
2.4952 |
2.7253 |
3.2319 |
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Maximum atom distance is 3.2319Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Br4 |
109.844 |
|
F3 |
C1 |
Br5 |
109.844 |
|
Br4 |
C1 |
Br5 |
113.318 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
109.142 |
|
H2 |
C1 |
Br4 |
107.281 |
|
H2 |
C1 |
Br5 |
107.281 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.