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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-1194.638101
Energy at 298.15K-1194.638744
HF Energy-1193.544766
Nuclear repulsion energy354.587168
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 MP2/6-31G(2df,p)
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 1810 1709 151.82      
2 A1 1077 1017 150.04      
3 A1 644 609 3.30      
4 A1 447 422 0.78      
5 A1 260 246 0.07      
6 A2 161 152 0.00      
7 B1 621 586 6.98      
8 B1 326 308 0.01      
9 B2 1403 1325 127.49      
10 B2 1031 974 111.85      
11 B2 471 445 0.37      
12 B2 187 176 2.20      

Unscaled Zero Point Vibrational Energy (zpe) 4219.0 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3984.9 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 MP2/6-31G(2df,p)
ABC
0.08611 0.07401 0.03980

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.094
C2 0.000 0.000 -0.241
F3 0.000 1.083 1.820
F4 0.000 -1.083 1.820
Cl5 0.000 1.470 -1.114
Cl6 0.000 -1.470 -1.114

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33451.30421.30422.65262.6526
C21.33452.32852.32851.71021.7102
F31.30422.32852.16572.96023.8899
F41.30422.32852.16573.88992.9602
Cl52.65261.71022.96023.88992.9407
Cl62.65261.71023.88992.96022.9407

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.708 C1 C2 Cl6 120.708
C2 C1 F3 123.871 C2 C1 F4 123.871
F3 C1 F4 112.257 Cl5 C2 Cl6 118.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability