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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 (dibromochlorofluoromethane)
1A' CS
1910171554
InChI=1S/CBr2ClF/c2-1(3,4)5 INChIKey=HEDKQVNHJZBFQR-UHFFFAOYSA-N
MP4=FULL/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1342 |
0.5167 |
0.0000 |
|
-0.4342 |
0.2800 |
-0.1342 |
| F2 |
-1.2635 |
1.2589 |
0.0000 |
|
-1.0579 |
0.6823 |
-1.2635 |
| Cl3 |
1.2689 |
1.6150 |
0.0000 |
|
-1.3572 |
0.8754 |
1.2689 |
| Br4 |
-0.1342 |
-0.5984 |
1.6095 |
|
-0.3695 |
-1.6769 |
-0.1342 |
| Br5 |
-0.1342 |
-0.5984 |
-1.6095 |
|
1.3752 |
1.0282 |
-0.1342 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
Cl3 |
Br4 |
Br5 |
| C1 |
|
1.3513 |
1.7819 |
1.9580 |
1.9580 |
| F2 |
1.3513 |
| 2.5574 |
2.7046 |
2.7046 |
| Cl3 |
1.7819 |
2.5574 |
| 3.0754 |
3.0754 |
| Br4 |
1.9580 |
2.7046 |
3.0754 |
| 3.2190 |
| Br5 |
1.9580 |
2.7046 |
3.0754 |
3.2190 |
|
Maximum atom distance is 3.2190Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
Cl3 |
108.634 |
|
F2 |
C1 |
Br4 |
108.226 |
|
F2 |
C1 |
Br5 |
108.226 |
|
Cl3 |
C1 |
Br4 |
110.550 |
|
Cl3 |
C1 |
Br5 |
110.550 |
|
Br4 |
C1 |
Br5 |
110.572 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.