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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
CISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1035 |
0.7916 |
0.0000 |
|
-0.3463 |
0.7119 |
-0.1035 |
| H2 |
-1.0005 |
1.3938 |
0.0000 |
|
-0.6097 |
1.2534 |
-1.0005 |
| F3 |
0.9855 |
1.5831 |
0.0000 |
|
-0.6925 |
1.4236 |
0.9855 |
| Br4 |
-0.1035 |
-0.2913 |
1.5994 |
|
1.5656 |
0.4377 |
-0.1035 |
| Br5 |
-0.1035 |
-0.2913 |
-1.5994 |
|
-1.3108 |
-0.9616 |
-0.1035 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Br4 |
Br5 |
| C1 |
|
1.0803 |
1.3462 |
1.9315 |
1.9315 |
| H2 |
1.0803 |
| 1.9949 |
2.4904 |
2.4904 |
| F3 |
1.3462 |
1.9949 |
| 2.6939 |
2.6939 |
| Br4 |
1.9315 |
2.4904 |
2.6939 |
| 3.1987 |
| Br5 |
1.9315 |
2.4904 |
2.6939 |
3.1987 |
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Maximum atom distance is 3.1987Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Br4 |
109.246 |
|
F3 |
C1 |
Br5 |
109.246 |
|
Br4 |
C1 |
Br5 |
111.795 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
110.117 |
|
H2 |
C1 |
Br4 |
108.211 |
|
H2 |
C1 |
Br5 |
108.211 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.