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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: CCSD(T)/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)/cc-pVTZ
 hartrees
Energy at 0K-1194.956567
Energy at 298.15K-1194.957144
HF Energy-1193.696928
Nuclear repulsion energy352.711131
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)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1790 1745        
2 A1 1051 1024        
3 A1 633 617        
4 A1 437 426        
5 A1 256 249        
6 A2 156 152        
7 B1 578 563        
8 B1 322 314        
9 B2 1368 1333        
10 B2 1002 977        
11 B2 461 449        
12 B2 185 180        

Unscaled Zero Point Vibrational Energy (zpe) 4118.7 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 4014.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pVTZ
ABC
0.08538 0.07306 0.03937

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 -0.238
F3 0.000 1.086 1.833
F4 0.000 -1.086 1.833
Cl5 0.000 1.477 -1.122
Cl6 0.000 -1.477 -1.122

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33501.31191.31192.66572.6657
C21.33502.33812.33811.72151.7215
F31.31192.33812.17272.98023.9116
F41.31192.33812.17273.91162.9802
Cl52.66571.72152.98023.91162.9542
Cl62.66571.72153.91162.98022.9542

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.902 C1 C2 Cl6 120.902
C2 C1 F3 124.097 C2 C1 F4 124.097
F3 C1 F4 111.807 Cl5 C2 Cl6 118.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability