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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: CCSD=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-1156.560260
Energy at 298.15K 
HF Energy-1155.739310
Nuclear repulsion energy302.956191
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1162 1162 327.51      
2 A1 677 677 12.02      
3 A1 466 466 0.00      
4 A1 269 269 0.00      
5 A2 330 330 0.00      
6 B1 942 942 399.03      
7 B1 446 446 0.15      
8 B2 1245 1245 247.56      
9 B2 444 444 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 2989.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2989.0 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=FULL/cc-pVDZ
ABC
0.13626 0.08661 0.07338

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.340
F2 0.000 1.080 1.124
F3 0.000 -1.080 1.124
Cl4 1.466 0.000 -0.655
Cl5 -1.466 0.000 -0.655

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.33471.33471.77181.7718
F21.33472.15992.54592.5459
F31.33472.15992.54592.5459
Cl41.77182.54592.54592.9323
Cl51.77182.54592.54592.9323

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 108.017 F2 C1 Cl4 109.267
F2 C1 Cl5 109.267 F3 C1 Cl4 109.267
F3 C1 Cl5 109.267 Cl4 C1 Cl5 111.683
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability