All results from a given calculation for CFCl2 (dichlorofluoromethyl radical)
using model chemistry: CCSD(T)=FULL/cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
2A' |
Energy calculated at CCSD(T)=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -1057.434022 |
Energy at 298.15K | |
HF Energy | -1056.353517 |
Nuclear repulsion energy | 200.510911 |
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/cc-pVQZ
Geometric Data calculated at CCSD(T)=FULL/cc-pVQZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.157 |
0.433 |
0.000 |
F2 |
-0.699 |
1.440 |
0.000 |
Cl3 |
0.157 |
-0.458 |
1.463 |
Cl4 |
0.157 |
-0.458 |
-1.463 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Cl3 |
Cl4 |
C1 | | 1.3217 | 1.7133 | 1.7133 |
F2 | 1.3217 | | 2.5449 | 2.5449 | Cl3 | 1.7133 | 2.5449 | | 2.9267 | Cl4 | 1.7133 | 2.5449 | 2.9267 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Cl3 |
113.336 |
|
F2 |
C1 |
Cl4 |
113.336 |
Cl3 |
C1 |
Cl4 |
117.325 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability