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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-1156.473452
Energy at 298.15K 
HF Energy-1155.693821
Nuclear repulsion energy303.267702
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/6-31+G**
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 1132 1070 303.23      
2 A1 670 633 8.31      
3 A1 465 439 0.22      
4 A1 273 258 0.16      
5 A2 328 310 0.00      
6 B1 971 918 374.83      
7 B1 447 422 1.34      
8 B2 1176 1112 230.57      
9 B2 439 415 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 2949.8 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 2788.8 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/6-31+G**
ABC
0.13663 0.08668 0.07384

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.318
F2 0.000 1.086 1.122
F3 0.000 -1.086 1.122
Cl4 1.463 0.000 -0.650
Cl5 -1.463 0.000 -0.650

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.35111.35111.75421.7542
F21.35112.17122.54162.5416
F31.35112.17122.54162.5416
Cl41.75422.54162.54162.9261
Cl51.75422.54162.54162.9261

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 106.921 F2 C1 Cl4 109.176
F2 C1 Cl5 109.176 F3 C1 Cl4 109.176
F3 C1 Cl5 109.176 Cl4 C1 Cl5 113.033
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability