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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
QCISD/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1162 |
0.5025 |
0.0000 |
|
0.0000 |
0.3707 |
0.3586 |
| F2 |
-0.4413 |
1.7665 |
0.0000 |
|
0.0000 |
0.5897 |
1.7226 |
| Cl3 |
2.0097 |
0.7427 |
0.0000 |
|
0.0000 |
2.0906 |
-0.4690 |
| Br4 |
-0.4413 |
-0.4506 |
1.6646 |
|
1.6646 |
-0.6153 |
-0.1383 |
| Br5 |
-0.4413 |
-0.4506 |
-1.6646 |
|
-1.6646 |
-0.6153 |
-0.1383 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
Cl3 |
Br4 |
Br5 |
| C1 |
|
1.3814 |
1.9087 |
1.9976 |
1.9976 |
| F2 |
1.3814 |
| 2.6563 |
2.7724 |
2.7724 |
| Cl3 |
1.9087 |
2.6563 |
| 3.1941 |
3.1941 |
| Br4 |
1.9976 |
2.7724 |
3.1941 |
| 3.3293 |
| Br5 |
1.9976 |
2.7724 |
3.1941 |
3.3293 |
|
Maximum atom distance is 3.3293Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
Cl3 |
106.573 |
|
F2 |
C1 |
Br4 |
108.899 |
|
F2 |
C1 |
Br5 |
108.899 |
|
Cl3 |
C1 |
Br4 |
109.690 |
|
Cl3 |
C1 |
Br5 |
109.690 |
|
Br4 |
C1 |
Br5 |
112.885 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.