All results from a given calculation for CHBr2F (dibromofluoromethane)
using model chemistry: MP3=FULL/cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at MP3=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -5283.833731 |
Energy at 298.15K | |
HF Energy | -5282.843701 |
Nuclear repulsion energy | 485.409984 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/cc-pVTZ
Geometric Data calculated at MP3=FULL/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.101 |
0.780 |
0.000 |
H2 |
-1.000 |
1.366 |
0.000 |
F3 |
0.967 |
1.582 |
0.000 |
Br4 |
-0.101 |
-0.290 |
1.593 |
Br5 |
-0.101 |
-0.290 |
-1.593 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
F3 |
Br4 |
Br5 |
C1 | | 1.0735 | 1.3361 | 1.9189 | 1.9189 |
H2 | 1.0735 | | 1.9791 | 2.4677 | 2.4677 | F3 | 1.3361 | 1.9791 | | 2.6802 | 2.6802 | Br4 | 1.9189 | 2.4677 | 2.6802 | | 3.1865 | Br5 | 1.9189 | 2.4677 | 2.6802 | 3.1865 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
109.960 |
|
H2 |
C1 |
Br4 |
107.737 |
H2 |
C1 |
Br5 |
107.737 |
|
F3 |
C1 |
Br4 |
109.551 |
F3 |
C1 |
Br5 |
109.551 |
|
Br4 |
C1 |
Br5 |
112.260 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability