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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-1195.889868
Energy at 298.15K-1195.890479
HF Energy-1195.527616
Nuclear repulsion energy352.580679
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 B2PLYP=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 1792 1792 177.68      
2 A1 1046 1046 190.44      
3 A1 633 633 3.20      
4 A1 438 438 0.38      
5 A1 266 266 0.29      
6 A2 156 156 0.00      
7 B1 607 607 11.15      
8 B1 329 329 0.15      
9 B2 1344 1344 151.06      
10 B2 982 982 142.01      
11 B2 462 462 0.97      
12 B2 188 188 2.70      

Unscaled Zero Point Vibrational Energy (zpe) 4121.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4121.5 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 B2PLYP=FULL/6-311G**
ABC
0.08537 0.07299 0.03935

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.098
C2 0.000 0.000 -0.234
F3 0.000 1.088 1.833
F4 0.000 -1.088 1.833
Cl5 0.000 1.477 -1.123
Cl6 0.000 -1.477 -1.123

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33131.31311.31312.66682.6668
C21.33132.33552.33551.72381.7238
F31.31312.33552.17582.98153.9134
F41.31312.33552.17583.91342.9815
Cl52.66681.72382.98153.91342.9532
Cl62.66681.72383.91342.98152.9532

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 121.060 C1 C2 Cl6 121.060
C2 C1 F3 124.057 C2 C1 F4 124.057
F3 C1 F4 111.885 Cl5 C2 Cl6 117.879
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability