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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
B97D3/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1444 |
0.5247 |
0.0000 |
|
0.0000 |
0.4116 |
-0.3559 |
F2 |
-1.2943 |
1.3059 |
0.0000 |
|
0.0000 |
0.6225 |
-1.7301 |
Cl3 |
1.3306 |
1.6599 |
0.0000 |
|
0.0000 |
2.0707 |
0.4875 |
Br4 |
-0.1444 |
-0.6160 |
1.6421 |
|
1.6421 |
-0.6182 |
0.1345 |
Br5 |
-0.1444 |
-0.6160 |
-1.6421 |
|
-1.6421 |
-0.6182 |
0.1345 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Cl3 |
Br4 |
Br5 |
C1 |
|
1.3902 |
1.8612 |
1.9994 |
1.9994 |
F2 |
1.3902 |
| 2.6486 |
2.7772 |
2.7772 |
Cl3 |
1.8612 |
2.6486 |
| 3.1704 |
3.1704 |
Br4 |
1.9994 |
2.7772 |
3.1704 |
| 3.2843 |
Br5 |
1.9994 |
2.7772 |
3.1704 |
3.2843 |
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Maximum atom distance is 3.2843Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Cl3 |
108.223 |
|
F2 |
C1 |
Br4 |
108.699 |
F2 |
C1 |
Br5 |
108.699 |
|
Cl3 |
C1 |
Br4 |
110.363 |
Cl3 |
C1 |
Br5 |
110.363 |
|
Br4 |
C1 |
Br5 |
110.432 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.