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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP3=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-1195.069404
Energy at 298.15K-1195.070119
HF Energy-1193.703259
Nuclear repulsion energy355.824166
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 MP3=FULL/aug-cc-pVTZ
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 1877 1877 167.74      
2 A1 1085 1085 175.61      
3 A1 652 652 3.41      
4 A1 450 450 1.23      
5 A1 263 263 0.18      
6 A2 162 162 0.00      
7 B1 652 652 6.49      
8 B1 339 339 0.06      
9 B2 1407 1407 141.24      
10 B2 1036 1036 108.66      
11 B2 477 477 0.21      
12 B2 190 190 2.33      

Unscaled Zero Point Vibrational Energy (zpe) 4294.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4294.6 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 MP3=FULL/aug-cc-pVTZ
ABC
0.08667 0.07453 0.04007

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.084
C2 0.000 0.000 -0.234
F3 0.000 1.076 1.815
F4 0.000 -1.076 1.815
Cl5 0.000 1.467 -1.111
Cl6 0.000 -1.467 -1.111

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.31811.30031.30032.64032.6403
C21.31812.31382.31381.70931.7093
F31.30032.31382.15152.95173.8763
F41.30032.31382.15153.87632.9517
Cl52.64031.70932.95173.87632.9342
Cl62.64031.70933.87632.95172.9342

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.873 C1 C2 Cl6 120.873
C2 C1 F3 124.176 C2 C1 F4 124.176
F3 C1 F4 111.648 Cl5 C2 Cl6 118.255
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability