All results from a given calculation for CFClCClF (trans-1,2-dichloro-1,2-difluoroethylene)
using model chemistry: CCSD=FULL/aug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2H |
1AG |
Energy calculated at CCSD=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -1195.065558 |
Energy at 298.15K | |
HF Energy | -1193.695966 |
Nuclear repulsion energy | 352.682547 |
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=FULL/aug-cc-pVTZ
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.061 |
0.658 |
0.000 |
C2 |
0.061 |
-0.658 |
0.000 |
F3 |
-1.250 |
1.228 |
0.000 |
F4 |
1.250 |
-1.228 |
0.000 |
Cl5 |
1.250 |
1.736 |
0.000 |
Cl6 |
-1.250 |
-1.736 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
Cl5 |
Cl6 |
C1 | | 1.3208 | 1.3191 | 2.2969 | 1.6975 | 2.6726 |
C2 | 1.3208 | | 2.2969 | 1.3191 | 2.6726 | 1.6975 | F3 | 1.3191 | 2.2969 | | 3.5053 | 2.5513 | 2.9643 | F4 | 2.2969 | 1.3191 | 3.5053 | | 2.9643 | 2.5513 | Cl5 | 1.6975 | 2.6726 | 2.5513 | 2.9643 | | 4.2784 | Cl6 | 2.6726 | 1.6975 | 2.9643 | 2.5513 | 4.2784 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
120.932 |
|
C1 |
C2 |
Cl6 |
124.142 |
C2 |
C1 |
F3 |
120.932 |
|
C2 |
C1 |
Cl5 |
124.142 |
F3 |
C1 |
Cl5 |
114.926 |
|
F4 |
C2 |
Cl6 |
114.926 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability