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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
B3LYP/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1019 |
0.7920 |
0.0000 |
|
-0.3334 |
0.7184 |
-0.1019 |
| H2 |
-1.0144 |
1.3779 |
0.0000 |
|
-0.5799 |
1.2499 |
-1.0144 |
| F3 |
0.9729 |
1.6003 |
0.0000 |
|
-0.6736 |
1.4517 |
0.9729 |
| Br4 |
-0.1019 |
-0.2933 |
1.6290 |
|
1.6012 |
0.4196 |
-0.1019 |
| Br5 |
-0.1019 |
-0.2933 |
-1.6290 |
|
-1.3542 |
-0.9517 |
-0.1019 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Br4 |
Br5 |
| C1 |
|
1.0844 |
1.3448 |
1.9575 |
1.9575 |
| H2 |
1.0844 |
| 1.9997 |
2.5059 |
2.5059 |
| F3 |
1.3448 |
1.9997 |
| 2.7193 |
2.7193 |
| Br4 |
1.9575 |
2.5059 |
2.7193 |
| 3.2581 |
| Br5 |
1.9575 |
2.5059 |
2.7193 |
3.2581 |
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Maximum atom distance is 3.2581Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Br4 |
109.467 |
|
F3 |
C1 |
Br5 |
109.467 |
|
Br4 |
C1 |
Br5 |
112.653 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
110.353 |
|
H2 |
C1 |
Br4 |
107.430 |
|
H2 |
C1 |
Br5 |
107.430 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.