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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: QCISD/6-31G

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/6-31G
 hartrees
Energy at 0K-1155.991997
Energy at 298.15K 
HF Energy-1155.541896
Nuclear repulsion energy290.790933
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/6-31G
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 1072 1033 249.90      
2 A1 584 563 20.76      
3 A1 407 392 0.25      
4 A1 242 234 0.01      
5 A2 300 289 0.00      
6 B1 836 805 348.02      
7 B1 398 383 1.24      
8 B2 1164 1122 179.25      
9 B2 394 380 3.33      

Unscaled Zero Point Vibrational Energy (zpe) 2698.4 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2600.2 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/6-31G
ABC
0.12669 0.07919 0.06752

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.345
F2 0.000 1.126 1.164
F3 0.000 -1.126 1.164
Cl4 1.535 0.000 -0.677
Cl5 -1.535 0.000 -0.677

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.39171.39171.84401.8440
F21.39172.25122.64772.6477
F31.39172.25122.64772.6477
Cl41.84402.64772.64773.0694
Cl51.84402.64772.64773.0694

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.958 F2 C1 Cl4 109.026
F2 C1 Cl5 109.026 F3 C1 Cl4 109.026
F3 C1 Cl5 109.026 Cl4 C1 Cl5 112.670
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability