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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 CBr2ClF (dibromochlorofluoromethane)
1A' CS
1910171554
InChI=1S/CBr2ClF/c2-1(3,4)5 INChIKey=HEDKQVNHJZBFQR-UHFFFAOYSA-N
QCISD/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1277 |
0.5208 |
0.0000 |
|
-0.4371 |
0.2832 |
-0.1277 |
F2 |
-1.2699 |
1.2427 |
0.0000 |
|
-1.0429 |
0.6758 |
-1.2699 |
Cl3 |
1.2434 |
1.6222 |
0.0000 |
|
-1.3614 |
0.8822 |
1.2434 |
Br4 |
-0.1277 |
-0.5984 |
1.5996 |
|
-0.3677 |
-1.6678 |
-0.1277 |
Br5 |
-0.1277 |
-0.5984 |
-1.5996 |
|
1.3720 |
1.0170 |
-0.1277 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Cl3 |
Br4 |
Br5 |
C1 |
|
1.3512 |
1.7587 |
1.9523 |
1.9523 |
F2 |
1.3512 |
| 2.5418 |
2.6931 |
2.6931 |
Cl3 |
1.7587 |
2.5418 |
| 3.0610 |
3.0610 |
Br4 |
1.9523 |
2.6931 |
3.0610 |
| 3.1992 |
Br5 |
1.9523 |
2.6931 |
3.0610 |
3.1992 |
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Maximum atom distance is 3.1992Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Cl3 |
108.935 |
|
F2 |
C1 |
Br4 |
107.834 |
F2 |
C1 |
Br5 |
107.834 |
|
Cl3 |
C1 |
Br4 |
111.040 |
Cl3 |
C1 |
Br5 |
111.040 |
|
Br4 |
C1 |
Br5 |
110.040 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.