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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: QCISD(T)/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/cc-pCVTZ
 hartrees
Energy at 0K-1156.983106
Energy at 298.15K 
HF Energy-1155.859371
Nuclear repulsion energy304.140863
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 QCISD(T)/cc-pCVTZ
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 1136 1136        
2 A1 674 674        
3 A1 461 461        
4 A1 263 263        
5 A2 324 324        
6 B1 924 924        
7 B1 441 441        
8 B2 1204 1204        
9 B2 440 440        

Unscaled Zero Point Vibrational Energy (zpe) 2932.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2932.2 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 QCISD(T)/cc-pCVTZ
ABC
0.13700 0.08745 0.07400

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.339
F2 0.000 1.076 1.122
F3 0.000 -1.076 1.122
Cl4 1.458 0.000 -0.654
Cl5 -1.458 0.000 -0.654

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.33081.33081.76411.7641
F21.33082.15252.53702.5370
F31.33082.15252.53702.5370
Cl41.76412.53702.53702.9169
Cl51.76412.53702.53702.9169

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.949 F2 C1 Cl4 109.322
F2 C1 Cl5 109.322 F3 C1 Cl4 109.322
F3 C1 Cl5 109.322 Cl4 C1 Cl5 111.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability