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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
M06-2X/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1313 |
0.5068 |
0.0000 |
|
0.0000 |
0.4061 |
-0.3304 |
F2 |
-1.2545 |
1.2379 |
0.0000 |
|
0.0000 |
0.6031 |
-1.6560 |
Cl3 |
1.2513 |
1.6064 |
0.0000 |
|
0.0000 |
1.9815 |
0.4688 |
Br4 |
-0.1313 |
-0.5927 |
1.5950 |
|
1.5950 |
-0.5936 |
0.1274 |
Br5 |
-0.1313 |
-0.5927 |
-1.5950 |
|
-1.5950 |
-0.5936 |
0.1274 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Cl3 |
Br4 |
Br5 |
C1 |
|
1.3401 |
1.7665 |
1.9373 |
1.9373 |
F2 |
1.3401 |
| 2.5327 |
2.6752 |
2.6752 |
Cl3 |
1.7665 |
2.5327 |
| 3.0482 |
3.0482 |
Br4 |
1.9373 |
2.6752 |
3.0482 |
| 3.1900 |
Br5 |
1.9373 |
2.6752 |
3.0482 |
3.1900 |
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Maximum atom distance is 3.1900Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Cl3 |
108.446 |
|
F2 |
C1 |
Br4 |
108.036 |
F2 |
C1 |
Br5 |
108.036 |
|
Cl3 |
C1 |
Br4 |
110.689 |
Cl3 |
C1 |
Br5 |
110.689 |
|
Br4 |
C1 |
Br5 |
110.837 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.