All results from a given calculation for CFClCFCl (cis-1,2-dichloro-1,2-difluoroethylene)
using model chemistry: CCSD(T)=FULL/cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CCSD(T)=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -1195.070589 |
Energy at 298.15K | |
HF Energy | -1193.688497 |
Nuclear repulsion energy | 352.791722 |
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-pVTZ
Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.666 |
0.415 |
C2 |
0.000 |
-0.666 |
0.415 |
F3 |
0.000 |
1.328 |
1.564 |
F4 |
0.000 |
-1.328 |
1.564 |
Cl5 |
0.000 |
1.649 |
-0.975 |
Cl6 |
0.000 |
-1.649 |
-0.975 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
Cl5 |
Cl6 |
C1 | | 1.3322 | 1.3259 | 2.3012 | 1.7023 | 2.7005 |
C2 | 1.3322 | | 2.3012 | 1.3259 | 2.7005 | 1.7023 | F3 | 1.3259 | 2.3012 | | 2.6553 | 2.5590 | 3.9125 | F4 | 2.3012 | 1.3259 | 2.6553 | | 3.9125 | 2.5590 | Cl5 | 1.7023 | 2.7005 | 2.5590 | 3.9125 | | 3.2987 | Cl6 | 2.7005 | 1.7023 | 3.9125 | 2.5590 | 3.2987 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
119.930 |
|
C1 |
C2 |
Cl6 |
125.282 |
C2 |
C1 |
F3 |
119.930 |
|
C2 |
C1 |
Cl5 |
125.282 |
F3 |
C1 |
Cl5 |
114.788 |
|
F4 |
C2 |
Cl6 |
114.788 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability