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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 (dibromochlorofluoromethane)
1A' CS
1910171554
InChI=1S/CBr2ClF/c2-1(3,4)5 INChIKey=HEDKQVNHJZBFQR-UHFFFAOYSA-N
MP2/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1333 |
0.5141 |
0.0000 |
|
0.0000 |
0.4115 |
-0.3358 |
| F2 |
-1.2589 |
1.2538 |
0.0000 |
|
0.0000 |
0.6134 |
-1.6675 |
| Cl3 |
1.2622 |
1.6063 |
0.0000 |
|
0.0000 |
1.9867 |
0.4760 |
| Br4 |
-0.1333 |
-0.5954 |
1.6015 |
|
1.6015 |
-0.5966 |
0.1276 |
| Br5 |
-0.1333 |
-0.5954 |
-1.6015 |
|
-1.6015 |
-0.5966 |
0.1276 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
Cl3 |
Br4 |
Br5 |
| C1 |
|
1.3469 |
1.7721 |
1.9482 |
1.9482 |
| F2 |
1.3469 |
| 2.5456 |
2.6928 |
2.6928 |
| Cl3 |
1.7721 |
2.5456 |
| 3.0593 |
3.0593 |
| Br4 |
1.9482 |
2.6928 |
3.0593 |
| 3.2029 |
| Br5 |
1.9482 |
2.6928 |
3.0593 |
3.2029 |
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Maximum atom distance is 3.2029Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
Cl3 |
108.641 |
|
F2 |
C1 |
Br4 |
108.225 |
|
F2 |
C1 |
Br5 |
108.225 |
|
Cl3 |
C1 |
Br4 |
110.547 |
|
Cl3 |
C1 |
Br5 |
110.547 |
|
Br4 |
C1 |
Br5 |
110.572 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.