return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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-1195.452813
Energy at 298.15K-1195.453222
HF Energy-1195.273762
Nuclear repulsion energy342.451158
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 1800 1800 101.09      
2 A1 990 990 131.65      
3 A1 578 578 5.31      
4 A1 402 402 0.98      
5 A1 247 247 0.04      
6 A2 148 148 0.00      
7 B1 578 578 13.84      
8 B1 322 322 0.51      
9 B2 1287 1287 91.76      
10 B2 921 921 119.37      
11 B2 441 441 1.35      
12 B2 182 182 3.93      

Unscaled Zero Point Vibrational Energy (zpe) 3947.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3947.3 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 B2PLYP=FULL/6-31G
ABC
0.07979 0.06966 0.03719

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 1.111
C2 0.000 0.000 -0.221
F3 0.000 1.129 1.878
F4 0.000 -1.129 1.878
Cl5 0.000 1.526 -1.151
Cl6 0.000 -1.526 -1.151

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33201.36461.36462.72862.7286
C21.33202.38292.38291.78711.7871
F31.36462.38292.25783.05454.0275
F41.36462.38292.25784.02753.0545
Cl52.72861.78713.05454.02753.0520
Cl62.72861.78714.02753.05453.0520

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 121.360 C1 C2 Cl6 121.360
C2 C1 F3 124.179 C2 C1 F4 124.179
F3 C1 F4 111.641 Cl5 C2 Cl6 117.280
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability