|
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 CHBr2F (dibromofluoromethane)
1A' CS
1910171554
InChI=1S/CHBr2F/c2-1(3)4/h1H INChIKey=LTUTVFXOEGMHMP-UHFFFAOYSA-N
B3PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1014 |
0.7866 |
0.0000 |
|
-0.3306 |
0.7138 |
-0.1014 |
| H2 |
-1.0153 |
1.3733 |
0.0000 |
|
-0.5771 |
1.2461 |
-1.0153 |
| F3 |
0.9689 |
1.5940 |
0.0000 |
|
-0.6699 |
1.4464 |
0.9689 |
| Br4 |
-0.1014 |
-0.2920 |
1.6153 |
|
1.5885 |
0.4139 |
-0.1014 |
| Br5 |
-0.1014 |
-0.2920 |
-1.6153 |
|
-1.3431 |
-0.9438 |
-0.1014 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Br4 |
Br5 |
| C1 |
|
1.0860 |
1.3406 |
1.9424 |
1.9424 |
| H2 |
1.0860 |
| 1.9964 |
2.4935 |
2.4935 |
| F3 |
1.3406 |
1.9964 |
| 2.7040 |
2.7040 |
| Br4 |
1.9424 |
2.4935 |
2.7040 |
| 3.2307 |
| Br5 |
1.9424 |
2.4935 |
2.7040 |
3.2307 |
|
Maximum atom distance is 3.2307Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Br4 |
109.538 |
|
F3 |
C1 |
Br5 |
109.538 |
|
Br4 |
C1 |
Br5 |
112.535 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
110.273 |
|
H2 |
C1 |
Br4 |
107.456 |
|
H2 |
C1 |
Br5 |
107.456 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.