All results from a given calculation for CF3Br (Bromotrifluoromethane)
using model chemistry: CCSD(T)=FULL/aug-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 CCSD(T)=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2910.098075 |
Energy at 298.15K | |
HF Energy | -2908.777582 |
Nuclear repulsion energy | 369.370005 |
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 CCSD(T)=FULL/aug-cc-pVTZ
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.801 |
Br2 |
0.000 |
0.000 |
1.112 |
F3 |
0.000 |
1.240 |
-1.263 |
F4 |
1.074 |
-0.620 |
-1.263 |
F5 |
-1.074 |
-0.620 |
-1.263 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
F3 |
F4 |
F5 |
C1 | | 1.9132 | 1.3234 | 1.3234 | 1.3234 |
Br2 | 1.9132 | | 2.6794 | 2.6794 | 2.6794 | F3 | 1.3234 | 2.6794 | | 2.1479 | 2.1479 | F4 | 1.3234 | 2.6794 | 2.1479 | | 2.1479 | F5 | 1.3234 | 2.6794 | 2.1479 | 2.1479 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
F3 |
110.435 |
|
Br2 |
C1 |
F4 |
110.435 |
Br2 |
C1 |
F5 |
110.435 |
|
F3 |
C1 |
F4 |
108.491 |
F3 |
C1 |
F5 |
108.491 |
|
F4 |
C1 |
F5 |
108.491 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability