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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
PM6
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1410 |
0.5511 |
0.0000 |
|
0.0000 |
0.4462 |
-0.3529 |
F2 |
-1.2397 |
1.3489 |
0.0000 |
|
0.0000 |
0.7285 |
-1.6810 |
Cl3 |
1.2868 |
1.5932 |
0.0000 |
|
0.0000 |
1.9787 |
0.5281 |
Br4 |
-0.1410 |
-0.6076 |
1.5906 |
|
1.5906 |
-0.6125 |
0.1181 |
Br5 |
-0.1410 |
-0.6076 |
-1.5906 |
|
-1.5906 |
-0.6125 |
0.1181 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Cl3 |
Br4 |
Br5 |
C1 |
|
1.3578 |
1.7677 |
1.9679 |
1.9679 |
F2 |
1.3578 |
| 2.5383 |
2.7505 |
2.7505 |
Cl3 |
1.7677 |
2.5383 |
| 3.0679 |
3.0679 |
Br4 |
1.9679 |
2.7505 |
3.0679 |
| 3.1812 |
Br5 |
1.9679 |
2.7505 |
3.0679 |
3.1812 |
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Maximum atom distance is 3.1812Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Cl3 |
107.891 |
|
F2 |
C1 |
Br4 |
110.240 |
F2 |
C1 |
Br5 |
110.240 |
|
Cl3 |
C1 |
Br4 |
110.312 |
Cl3 |
C1 |
Br5 |
110.312 |
|
Br4 |
C1 |
Br5 |
107.856 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.