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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
B3PW91/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1337 |
0.5160 |
0.0000 |
|
0.0000 |
0.4127 |
-0.3373 |
F2 |
-1.2474 |
1.2480 |
0.0000 |
|
0.0000 |
0.6117 |
-1.6551 |
Cl3 |
1.2582 |
1.6003 |
0.0000 |
|
0.0000 |
1.9799 |
0.4733 |
Br4 |
-0.1337 |
-0.5933 |
1.5979 |
|
1.5979 |
-0.5949 |
0.1268 |
Br5 |
-0.1337 |
-0.5933 |
-1.5979 |
|
-1.5979 |
-0.5949 |
0.1268 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Cl3 |
Br4 |
Br5 |
C1 |
|
1.3327 |
1.7644 |
1.9452 |
1.9452 |
F2 |
1.3327 |
| 2.5302 |
2.6804 |
2.6804 |
Cl3 |
1.7644 |
2.5302 |
| 3.0500 |
3.0500 |
Br4 |
1.9452 |
2.6804 |
3.0500 |
| 3.1958 |
Br5 |
1.9452 |
2.6804 |
3.0500 |
3.1958 |
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Maximum atom distance is 3.1958Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Cl3 |
108.764 |
|
F2 |
C1 |
Br4 |
108.254 |
F2 |
C1 |
Br5 |
108.254 |
|
Cl3 |
C1 |
Br4 |
110.515 |
Cl3 |
C1 |
Br5 |
110.515 |
|
Br4 |
C1 |
Br5 |
110.461 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.