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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

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

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-pVDZ
 hartrees
Energy at 0K-1194.547399
Energy at 298.15K-1194.547959
HF Energy-1193.571848
Nuclear repulsion energy350.262830
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-pVDZ
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 1798 1732        
2 A1 1041 1003        
3 A1 628 605        
4 A1 435 419        
5 A1 257 248        
6 A2 156 150        
7 B1 579 558        
8 B1 320 308        
9 B2 1372 1321        
10 B2 1003 966        
11 B2 459 442        
12 B2 184 177        

Unscaled Zero Point Vibrational Energy (zpe) 4115.1 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 3963.7 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-pVDZ
ABC
0.08410 0.07212 0.03883

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.105
C2 0.000 0.000 -0.241
F3 0.000 1.094 1.844
F4 0.000 -1.094 1.844
Cl5 0.000 1.489 -1.129
Cl6 0.000 -1.489 -1.129

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.34641.31991.31992.68502.6850
C21.34642.35472.35471.73341.7334
F31.31992.35472.18752.99943.9382
F41.31992.35472.18753.93822.9994
Cl52.68501.73342.99943.93822.9774
Cl62.68501.73343.93822.99942.9774

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.817 C1 C2 Cl6 120.817
C2 C1 F3 124.040 C2 C1 F4 124.040
F3 C1 F4 111.921 Cl5 C2 Cl6 118.365
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability