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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 CHBr2F (dibromofluoromethane)
1A' CS
1910171554
InChI=1S/CHBr2F/c2-1(3)4/h1H INChIKey=LTUTVFXOEGMHMP-UHFFFAOYSA-N
SVWN/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1008 |
0.7860 |
0.0000 |
|
-0.3481 |
0.7047 |
-0.1008 |
H2 |
-1.0261 |
1.3751 |
0.0000 |
|
-0.6091 |
1.2329 |
-1.0261 |
F3 |
0.9655 |
1.5832 |
0.0000 |
|
-0.7012 |
1.4194 |
0.9655 |
Br4 |
-0.1008 |
-0.2906 |
1.6003 |
|
1.5635 |
0.4483 |
-0.1008 |
Br5 |
-0.1008 |
-0.2906 |
-1.6003 |
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-1.3061 |
-0.9693 |
-0.1008 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
F3 |
Br4 |
Br5 |
C1 |
|
1.0970 |
1.3314 |
1.9287 |
1.9287 |
H2 |
1.0970 |
| 2.0025 |
2.4883 |
2.4883 |
F3 |
1.3314 |
2.0025 |
| 2.6849 |
2.6849 |
Br4 |
1.9287 |
2.4883 |
2.6849 |
| 3.2006 |
Br5 |
1.9287 |
2.4883 |
2.6849 |
3.2006 |
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Maximum atom distance is 3.2006Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
C1 |
Br4 |
109.525 |
|
F3 |
C1 |
Br5 |
109.525 |
Br4 |
C1 |
Br5 |
112.141 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
110.732 |
|
H2 |
C1 |
Br4 |
107.445 |
H2 |
C1 |
Br5 |
107.445 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.