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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
B3LYP/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1332 |
0.5166 |
0.0000 |
|
0.0000 |
0.4148 |
-0.3356 |
F2 |
-1.2549 |
1.2434 |
0.0000 |
|
0.0000 |
0.6107 |
-1.6577 |
Cl3 |
1.2599 |
1.6292 |
0.0000 |
|
0.0000 |
2.0051 |
0.4703 |
Br4 |
-0.1332 |
-0.5998 |
1.6180 |
|
1.6180 |
-0.6010 |
0.1277 |
Br5 |
-0.1332 |
-0.5998 |
-1.6180 |
|
-1.6180 |
-0.6010 |
0.1277 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Cl3 |
Br4 |
Br5 |
C1 |
|
1.3365 |
1.7828 |
1.9658 |
1.9658 |
F2 |
1.3365 |
| 2.5442 |
2.6970 |
2.6970 |
Cl3 |
1.7828 |
2.5442 |
| 3.0866 |
3.0866 |
Br4 |
1.9658 |
2.6970 |
3.0866 |
| 3.2360 |
Br5 |
1.9658 |
2.6970 |
3.0866 |
3.2360 |
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Maximum atom distance is 3.2360Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Cl3 |
108.445 |
|
F2 |
C1 |
Br4 |
107.989 |
F2 |
C1 |
Br5 |
107.989 |
|
Cl3 |
C1 |
Br4 |
110.758 |
Cl3 |
C1 |
Br5 |
110.758 |
|
Br4 |
C1 |
Br5 |
110.787 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.