All results from a given calculation for CFBr3 (fluorotribromomethane)
using model chemistry: QCISD(T)=FULL/cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at QCISD(T)=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -7856.019022 |
Energy at 298.15K | |
HF Energy | -7854.702307 |
Nuclear repulsion energy | 993.791517 |
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 QCISD(T)=FULL/cc-pVTZ
Geometric Data calculated at QCISD(T)=FULL/cc-pVTZ
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.429 |
F2 |
0.000 |
0.000 |
1.769 |
Br3 |
0.000 |
1.833 |
-0.176 |
Br4 |
1.587 |
-0.916 |
-0.176 |
Br5 |
-1.587 |
-0.916 |
-0.176 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Br3 |
Br4 |
Br5 |
C1 | | 1.3399 | 1.9301 | 1.9301 | 1.9301 |
F2 | 1.3399 | | 2.6725 | 2.6725 | 2.6725 | Br3 | 1.9301 | 2.6725 | | 3.1745 | 3.1745 | Br4 | 1.9301 | 2.6725 | 3.1745 | | 3.1745 | Br5 | 1.9301 | 2.6725 | 3.1745 | 3.1745 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Br3 |
108.272 |
|
F2 |
C1 |
Br4 |
108.272 |
F2 |
C1 |
Br5 |
108.272 |
|
Br3 |
C1 |
Br4 |
110.644 |
Br3 |
C1 |
Br5 |
110.644 |
|
Br4 |
C1 |
Br5 |
110.644 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability