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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: CCSD/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/aug-cc-pVDZ
 hartrees
Energy at 0K-1156.630057
Energy at 298.15K 
HF Energy-1155.763716
Nuclear repulsion energy302.013088
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/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 1118 1077 269.88      
2 A1 661 636 7.52      
3 A1 459 442 0.04      
4 A1 268 258 0.11      
5 A2 326 314 0.00      
6 B1 937 903 346.61      
7 B1 443 427 0.48      
8 B2 1172 1129 190.04      
9 B2 441 425 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 2912.0 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 2805.4 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/aug-cc-pVDZ
ABC
0.13507 0.08622 0.07311

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 1.087 1.129
F3 0.000 -1.087 1.129
Cl4 1.468 0.000 -0.657
Cl5 -1.468 0.000 -0.657

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.34751.34751.76991.7699
F21.34752.17342.55442.5544
F31.34752.17342.55442.5544
Cl41.76992.55442.55442.9354
Cl51.76992.55442.55442.9354

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.505 F2 C1 Cl4 109.297
F2 C1 Cl5 109.297 F3 C1 Cl4 109.297
F3 C1 Cl5 109.297 Cl4 C1 Cl5 112.039
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability