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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP3=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-1194.775283
Energy at 298.15K-1194.775977
HF Energy-1193.635071
Nuclear repulsion energy353.750343
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/6-311G*
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 1854 1854 167.25      
2 A1 1080 1080 193.40      
3 A1 650 650 3.11      
4 A1 451 451 0.85      
5 A1 272 272 0.32      
6 A2 161 161 0.00      
7 B1 627 627 12.63      
8 B1 340 340 0.02      
9 B2 1408 1408 149.18      
10 B2 1037 1037 119.56      
11 B2 474 474 0.50      
12 B2 193 193 2.78      

Unscaled Zero Point Vibrational Energy (zpe) 4273.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4273.3 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/6-311G*
ABC
0.08599 0.07338 0.03959

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.096
C2 0.000 0.000 -0.234
F3 0.000 1.082 1.828
F4 0.000 -1.082 1.828
Cl5 0.000 1.472 -1.120
Cl6 0.000 -1.472 -1.120

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.32951.30651.30652.66002.6600
C21.32952.32862.32861.71821.7182
F31.30652.32862.16392.97373.9005
F41.30652.32862.16393.90052.9737
Cl52.66001.71822.97373.90052.9441
Cl62.66001.71823.90052.97372.9441

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 121.044 C1 C2 Cl6 121.044
C2 C1 F3 124.096 C2 C1 F4 124.096
F3 C1 F4 111.809 Cl5 C2 Cl6 117.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability