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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
PBEPBE/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1347 |
0.5229 |
0.0000 |
|
0.0000 |
0.4189 |
-0.3408 |
F2 |
-1.2587 |
1.2606 |
0.0000 |
|
0.0000 |
0.6196 |
-1.6702 |
Cl3 |
1.2685 |
1.6125 |
0.0000 |
|
0.0000 |
1.9949 |
0.4791 |
Br4 |
-0.1347 |
-0.5985 |
1.6114 |
|
1.6114 |
-0.6000 |
0.1276 |
Br5 |
-0.1347 |
-0.5985 |
-1.6114 |
|
-1.6114 |
-0.6000 |
0.1276 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Cl3 |
Br4 |
Br5 |
C1 |
|
1.3445 |
1.7765 |
1.9632 |
1.9632 |
F2 |
1.3445 |
| 2.5516 |
2.7048 |
2.7048 |
Cl3 |
1.7765 |
2.5516 |
| 3.0747 |
3.0747 |
Br4 |
1.9632 |
2.7048 |
3.0747 |
| 3.2227 |
Br5 |
1.9632 |
2.7048 |
3.0747 |
3.2227 |
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Maximum atom distance is 3.2227Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Cl3 |
108.898 |
|
F2 |
C1 |
Br4 |
108.264 |
F2 |
C1 |
Br5 |
108.264 |
|
Cl3 |
C1 |
Br4 |
110.508 |
Cl3 |
C1 |
Br5 |
110.508 |
|
Br4 |
C1 |
Br5 |
110.327 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.