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: CCSD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-1194.677472
Energy at 298.15K-1194.677997
HF Energy-1193.665047
Nuclear repulsion energy351.134714
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 CCSD(T)/TZVP
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 1785 1718        
2 A1 1041 1002        
3 A1 627 604        
4 A1 435 419        
5 A1 262 252        
6 A2 152 146        
7 B1 538 518        
8 B1 310 298        
9 B2 1345 1294        
10 B2 995 958        
11 B2 458 441        
12 B2 187 180        

Unscaled Zero Point Vibrational Energy (zpe) 4066.7 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3914.2 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 CCSD(T)/TZVP
ABC
0.08434 0.07263 0.03902

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

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 -0.236
F3 0.000 1.090 1.838
F4 0.000 -1.090 1.838
Cl5 0.000 1.487 -1.125
Cl6 0.000 -1.487 -1.125

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33391.31771.31772.67512.6751
C21.33392.34312.34311.73311.7331
F31.31772.34312.18012.99023.9277
F41.31772.34312.18013.92772.9902
Cl52.67511.73312.99023.92772.9748
Cl62.67511.73313.92772.99022.9748

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.882 C1 C2 Cl6 120.882
C2 C1 F3 124.179 C2 C1 F4 124.179
F3 C1 F4 111.641 Cl5 C2 Cl6 118.236
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability