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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: CCSD(T)/aug-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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-1156.657583
Energy at 298.15K 
HF Energy-1155.762790
Nuclear repulsion energy301.038644
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)/aug-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 1089 1048        
2 A1 647 623        
3 A1 450 434        
4 A1 264 254        
5 A2 320 308        
6 B1 913 879        
7 B1 435 419        
8 B2 1140 1097        
9 B2 435 419        

Unscaled Zero Point Vibrational Energy (zpe) 2846.5 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 2739.7 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)/aug-cc-pVDZ
ABC
0.13409 0.08571 0.07268

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.333
F2 0.000 1.091 1.133
F3 0.000 -1.091 1.133
Cl4 1.472 0.000 -0.659
Cl5 -1.472 0.000 -0.659

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.35311.35311.77471.7747
F21.35312.18202.56282.5628
F31.35312.18202.56282.5628
Cl41.77472.56282.56282.9433
Cl51.77472.56282.56282.9433

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.480 F2 C1 Cl4 109.304
F2 C1 Cl5 109.304 F3 C1 Cl4 109.304
F3 C1 Cl5 109.304 Cl4 C1 Cl5 112.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability