All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)
using model chemistry: CCSD(T)/aug-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 CCSD(T)/aug-cc-pVTZ
| hartrees |
Energy at 0K | -3629.954037 |
Energy at 298.15K | |
HF Energy | -3628.825597 |
Nuclear repulsion energy | 525.253309 |
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)/aug-cc-pVTZ
Geometric Data calculated at CCSD(T)/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.525 |
0.134 |
0.000 |
Br2 |
-1.401 |
0.323 |
0.000 |
F3 |
1.067 |
1.363 |
0.000 |
Cl4 |
1.067 |
-0.716 |
1.453 |
Cl5 |
1.067 |
-0.716 |
-1.453 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
F3 |
Cl4 |
Cl5 |
C1 | | 1.9349 | 1.3432 | 1.7680 | 1.7680 |
Br2 | 1.9349 | | 2.6775 | 3.0458 | 3.0458 | F3 | 1.3432 | 2.6775 | | 2.5363 | 2.5363 | Cl4 | 1.7680 | 3.0458 | 2.5363 | | 2.9053 | Cl5 | 1.7680 | 3.0458 | 2.5363 | 2.9053 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
F3 |
108.176 |
|
Br2 |
C1 |
Cl4 |
110.602 |
Br2 |
C1 |
Cl5 |
110.602 |
|
F3 |
C1 |
Cl4 |
108.442 |
F3 |
C1 |
Cl5 |
108.442 |
|
Cl4 |
C1 |
Cl5 |
110.493 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability