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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: B2PLYP=FULL/6-31G**

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/6-31G**
 hartrees
Energy at 0K-1195.692911
Energy at 298.15K-1195.693493
HF Energy-1195.399994
Nuclear repulsion energy352.169425
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/6-31G**
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 1810 1810 153.62      
2 A1 1058 1058 168.04      
3 A1 630 630 3.44      
4 A1 437 437 0.50      
5 A1 264 264 0.07      
6 A2 156 156 0.00      
7 B1 590 590 9.56      
8 B1 328 328 0.00      
9 B2 1380 1380 129.58      
10 B2 997 997 132.27      
11 B2 462 462 0.87      
12 B2 189 189 2.52      

Unscaled Zero Point Vibrational Energy (zpe) 4150.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4150.2 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/6-31G**
ABC
0.08497 0.07306 0.03928

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.097
C2 0.000 0.000 -0.237
F3 0.000 1.093 1.833
F4 0.000 -1.093 1.833
Cl5 0.000 1.479 -1.122
Cl6 0.000 -1.479 -1.122

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33371.31811.31812.66622.6662
C21.33372.34082.34081.72341.7234
F31.31812.34082.18672.97963.9175
F41.31812.34082.18673.91752.9796
Cl52.66621.72342.97963.91752.9579
Cl62.66621.72343.91752.97962.9579

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.890 C1 C2 Cl6 120.890
C2 C1 F3 123.951 C2 C1 F4 123.951
F3 C1 F4 112.098 Cl5 C2 Cl6 118.220
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability