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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
CCSD(T)/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1034 |
0.7833 |
0.0000 |
|
-0.3512 |
0.7002 |
-0.1034 |
| H2 |
-1.0038 |
1.3867 |
0.0000 |
|
-0.6217 |
1.2395 |
-1.0038 |
| F3 |
0.9846 |
1.5869 |
0.0000 |
|
-0.7115 |
1.4185 |
0.9846 |
| Br4 |
-0.1034 |
-0.2910 |
1.5975 |
|
1.5585 |
0.4561 |
-0.1034 |
| Br5 |
-0.1034 |
-0.2910 |
-1.5975 |
|
-1.2975 |
-0.9763 |
-0.1034 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Br4 |
Br5 |
| C1 |
|
1.0839 |
1.3526 |
1.9252 |
1.9252 |
| H2 |
1.0839 |
| 1.9985 |
2.4855 |
2.4855 |
| F3 |
1.3526 |
1.9985 |
| 2.6949 |
2.6949 |
| Br4 |
1.9252 |
2.4855 |
2.6949 |
| 3.1951 |
| Br5 |
1.9252 |
2.4855 |
2.6949 |
3.1951 |
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Maximum atom distance is 3.1951Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Br4 |
109.363 |
|
F3 |
C1 |
Br5 |
109.363 |
|
Br4 |
C1 |
Br5 |
112.161 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
109.722 |
|
H2 |
C1 |
Br4 |
108.098 |
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H2 |
C1 |
Br5 |
108.098 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.