All results from a given calculation for CF2CCl2 (difluorodichloroethylene)
using model chemistry: MP4/aug-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 MP4/aug-cc-pVTZ
| hartrees |
Energy at 0K | -1194.999684 |
Energy at 298.15K | |
HF Energy | -1193.700424 |
Nuclear repulsion energy | 352.181360 |
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 MP4/aug-cc-pVTZ
Geometric Data calculated at MP4/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
1.097 |
C2 |
0.000 |
0.000 |
-0.240 |
F3 |
0.000 |
1.091 |
1.836 |
F4 |
0.000 |
-1.091 |
1.836 |
Cl5 |
0.000 |
1.477 |
-1.123 |
Cl6 |
0.000 |
-1.477 |
-1.123 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
Cl5 |
Cl6 |
C1 | | 1.3371 | 1.3181 | 1.3181 | 2.6664 | 2.6664 |
C2 | 1.3371 | | 2.3460 | 2.3460 | 1.7207 | 1.7207 | F3 | 1.3181 | 2.3460 | | 2.1819 | 2.9849 | 3.9185 | F4 | 1.3181 | 2.3460 | 2.1819 | | 3.9185 | 2.9849 | Cl5 | 2.6664 | 1.7207 | 2.9849 | 3.9185 | | 2.9539 | Cl6 | 2.6664 | 1.7207 | 3.9185 | 2.9849 | 2.9539 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl5 |
120.871 |
|
C1 |
C2 |
Cl6 |
120.871 |
C2 |
C1 |
F3 |
124.144 |
|
C2 |
C1 |
F4 |
124.144 |
F3 |
C1 |
F4 |
111.713 |
|
Cl5 |
C2 |
Cl6 |
118.257 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability