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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
B3LYPultrafine/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1349 |
0.5190 |
0.0000 |
|
0.0000 |
0.4151 |
-0.3395 |
F2 |
-1.2551 |
1.2501 |
0.0000 |
|
0.0000 |
0.6112 |
-1.6627 |
Cl3 |
1.2677 |
1.6263 |
0.0000 |
|
0.0000 |
2.0072 |
0.4720 |
Br4 |
-0.1349 |
-0.6002 |
1.6168 |
|
1.6168 |
-0.6016 |
0.1282 |
Br5 |
-0.1349 |
-0.6002 |
-1.6168 |
|
-1.6168 |
-0.6016 |
0.1282 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Cl3 |
Br4 |
Br5 |
C1 |
|
1.3376 |
1.7871 |
1.9663 |
1.9663 |
F2 |
1.3376 |
| 2.5507 |
2.7004 |
2.7004 |
Cl3 |
1.7871 |
2.5507 |
| 3.0884 |
3.0884 |
Br4 |
1.9663 |
2.7004 |
3.0884 |
| 3.2335 |
Br5 |
1.9663 |
2.7004 |
3.0884 |
3.2335 |
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Maximum atom distance is 3.2335Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Cl3 |
108.578 |
|
F2 |
C1 |
Br4 |
108.125 |
F2 |
C1 |
Br5 |
108.125 |
|
Cl3 |
C1 |
Br4 |
110.650 |
Cl3 |
C1 |
Br5 |
110.650 |
|
Br4 |
C1 |
Br5 |
110.618 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.