|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CBr2ClF (dibromochlorofluoromethane)
1A' CS
1910171554
InChI=1S/CBr2ClF/c2-1(3,4)5 INChIKey=HEDKQVNHJZBFQR-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1384 |
0.5126 |
0.0000 |
|
0.0000 |
0.4044 |
-0.3440 |
F2 |
-1.2598 |
1.2520 |
0.0000 |
|
0.0000 |
0.5942 |
-1.6738 |
Cl3 |
1.2855 |
1.6294 |
0.0000 |
|
0.0000 |
2.0223 |
0.4667 |
Br4 |
-0.1384 |
-0.6006 |
1.6094 |
|
1.6094 |
-0.6022 |
0.1313 |
Br5 |
-0.1384 |
-0.6006 |
-1.6094 |
|
-1.6094 |
-0.6022 |
0.1313 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Cl3 |
Br4 |
Br5 |
C1 |
|
1.3433 |
1.8096 |
1.9569 |
1.9569 |
F2 |
1.3433 |
| 2.5732 |
2.6981 |
2.6981 |
Cl3 |
1.8096 |
2.5732 |
| 3.0969 |
3.0969 |
Br4 |
1.9569 |
2.6981 |
3.0969 |
| 3.2188 |
Br5 |
1.9569 |
2.6981 |
3.0969 |
3.2188 |
|
Maximum atom distance is 3.2188Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Cl3 |
108.495 |
|
F2 |
C1 |
Br4 |
108.247 |
F2 |
C1 |
Br5 |
108.247 |
|
Cl3 |
C1 |
Br4 |
110.553 |
Cl3 |
C1 |
Br5 |
110.553 |
|
Br4 |
C1 |
Br5 |
110.657 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.