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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
B1B95/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1015 |
0.7829 |
0.0000 |
|
-0.3404 |
0.7050 |
-0.1015 |
| H2 |
-1.0067 |
1.3774 |
0.0000 |
|
-0.5990 |
1.2403 |
-1.0067 |
| F3 |
0.9686 |
1.5845 |
0.0000 |
|
-0.6890 |
1.4268 |
0.9686 |
| Br4 |
-0.1015 |
-0.2905 |
1.6056 |
|
1.5721 |
0.4366 |
-0.1015 |
| Br5 |
-0.1015 |
-0.2905 |
-1.6056 |
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-1.3195 |
-0.9598 |
-0.1015 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Br4 |
Br5 |
| C1 |
|
1.0830 |
1.3370 |
1.9313 |
1.9313 |
| H2 |
1.0830 |
| 1.9861 |
2.4858 |
2.4858 |
| F3 |
1.3370 |
1.9861 |
| 2.6904 |
2.6904 |
| Br4 |
1.9313 |
2.4858 |
2.6904 |
| 3.2111 |
| Br5 |
1.9313 |
2.4858 |
2.6904 |
3.2111 |
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Maximum atom distance is 3.2111Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Br4 |
109.465 |
|
F3 |
C1 |
Br5 |
109.465 |
|
Br4 |
C1 |
Br5 |
112.473 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
109.868 |
|
H2 |
C1 |
Br4 |
107.763 |
|
H2 |
C1 |
Br5 |
107.763 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.