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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

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)=FULL/cc-pVTZ
 hartrees
Energy at 0K-1195.077850
Energy at 298.15K-1195.078469
HF Energy-1193.697727
Nuclear repulsion energy353.834493
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)=FULL/cc-pVTZ
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 1809 1733        
2 A1 1058 1014        
3 A1 639 612        
4 A1 441 423        
5 A1 258 247        
6 A2 157 151        
7 B1 599 574        
8 B1 330 316        
9 B2 1373 1315        
10 B2 1009 967        
11 B2 464 445        
12 B2 186 178        

Unscaled Zero Point Vibrational Energy (zpe) 4161.9 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 3987.1 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)=FULL/cc-pVTZ
ABC
0.08592 0.07354 0.03963

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.093
C2 0.000 0.000 -0.236
F3 0.000 1.083 1.827
F4 0.000 -1.083 1.827
Cl5 0.000 1.472 -1.118
Cl6 0.000 -1.472 -1.118

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.32921.30851.30852.65642.6564
C21.32922.33022.33021.71621.7162
F31.30852.33022.16692.97043.8992
F41.30852.33022.16693.89922.9704
Cl52.65641.71622.97043.89922.9446
Cl62.65641.71623.89922.97042.9446

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.922 C1 C2 Cl6 120.922
C2 C1 F3 124.107 C2 C1 F4 124.107
F3 C1 F4 111.787 Cl5 C2 Cl6 118.156
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability