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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
B97D3/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1354 |
0.5284 |
0.0000 |
|
-0.2215 |
0.4797 |
-0.1354 |
F2 |
-1.2568 |
1.2617 |
0.0000 |
|
-0.5290 |
1.1454 |
-1.2568 |
Cl3 |
1.2705 |
1.6185 |
0.0000 |
|
-0.6787 |
1.4694 |
1.2705 |
Br4 |
-0.1354 |
-0.6006 |
1.6199 |
|
1.7225 |
0.1340 |
-0.1354 |
Br5 |
-0.1354 |
-0.6006 |
-1.6199 |
|
-1.2188 |
-1.2245 |
-0.1354 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Cl3 |
Br4 |
Br5 |
C1 |
|
1.3400 |
1.7790 |
1.9745 |
1.9745 |
F2 |
1.3400 |
| 2.5524 |
2.7110 |
2.7110 |
Cl3 |
1.7790 |
2.5524 |
| 3.0862 |
3.0862 |
Br4 |
1.9745 |
2.7110 |
3.0862 |
| 3.2398 |
Br5 |
1.9745 |
2.7110 |
3.0862 |
3.2398 |
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Maximum atom distance is 3.2398Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Cl3 |
109.029 |
|
F2 |
C1 |
Br4 |
108.234 |
F2 |
C1 |
Br5 |
108.234 |
|
Cl3 |
C1 |
Br4 |
110.510 |
Cl3 |
C1 |
Br5 |
110.510 |
|
Br4 |
C1 |
Br5 |
110.254 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.