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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP3=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-1188.169923
Energy at 298.15K-1188.170418
HF Energy-1187.638330
Nuclear repulsion energy342.738996
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/3-21G
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 1850 1850 99.44      
2 A1 1039 1039 111.14      
3 A1 593 593 5.72      
4 A1 401 401 0.87      
5 A1 233 233 0.00      
6 A2 159 159 0.00      
7 B1 654 654 24.85      
8 B1 323 323 0.15      
9 B2 1395 1395 68.03      
10 B2 929 929 84.67      
11 B2 457 457 1.57      
12 B2 178 178 4.18      

Unscaled Zero Point Vibrational Energy (zpe) 4104.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4104.3 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/3-21G
ABC
0.07853 0.07075 0.03722

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.106
C2 0.000 0.000 -0.215
F3 0.000 1.118 1.862
F4 0.000 -1.118 1.862
Cl5 0.000 1.546 -1.143
Cl6 0.000 -1.546 -1.143

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.32091.34971.34972.72872.7287
C21.32092.35882.35881.80301.8030
F31.34972.35882.23593.03504.0156
F41.34972.35882.23594.01563.0350
Cl52.72871.80303.03504.01563.0922
Cl62.72871.80304.01563.03503.0922

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.961 C1 C2 Cl6 120.961
C2 C1 F3 124.075 C2 C1 F4 124.075
F3 C1 F4 111.849 Cl5 C2 Cl6 118.078
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability