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=FULLultrafine/6-31G(2df,p)

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=FULLultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-1195.803823
Energy at 298.15K 
HF Energy-1195.427080
Nuclear repulsion energy354.060893
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=FULLultrafine/6-31G(2df,p)
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 1805 1805 166.55      
2 A1 1069 1069 157.85      
3 A1 640 640 3.84      
4 A1 441 441 0.46      
5 A1 259 259 0.06      
6 A2 159 159 0.00      
7 B1 626 626 6.67      
8 B1 326 326 0.03      
9 B2 1384 1384 124.40      
10 B2 997 997 120.77      
11 B2 467 467 0.73      
12 B2 187 187 2.32      

Unscaled Zero Point Vibrational Energy (zpe) 4180.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4180.2 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=FULLultrafine/6-31G(2df,p)
ABC
0.08583 0.07377 0.03967

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.094
C2 0.000 0.000 -0.236
F3 0.000 1.082 1.823
F4 0.000 -1.082 1.823
Cl5 0.000 1.474 -1.117
Cl6 0.000 -1.474 -1.117

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33011.30461.30462.65692.6569
C21.33012.32612.32611.71691.7169
F31.30462.32612.16362.96593.8954
F41.30462.32612.16363.89542.9659
Cl52.65691.71692.96593.89542.9479
Cl62.65691.71693.89542.96592.9479

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.854 C1 C2 Cl6 120.854
C2 C1 F3 123.983 C2 C1 F4 123.983
F3 C1 F4 112.035 Cl5 C2 Cl6 118.292
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability