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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: CCSD=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=FULL/cc-pVTZ
 hartrees
Energy at 0K-1195.025374
Energy at 298.15K-1195.026072
HF Energy-1193.698527
Nuclear repulsion energy354.900945
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=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 1857 1760 175.04      
2 A1 1079 1023 176.43      
3 A1 650 617 3.36      
4 A1 449 426 0.92      
5 A1 262 249 0.10      
6 A2 161 153 0.00      
7 B1 636 603 6.86      
8 B1 340 323 0.03      
9 B2 1400 1328 139.11      
10 B2 1031 977 105.88      
11 B2 473 448 0.31      
12 B2 191 181 2.28      

Unscaled Zero Point Vibrational Energy (zpe) 4264.4 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 4043.1 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=FULL/cc-pVTZ
ABC
0.08644 0.07396 0.03986

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.089
C2 0.000 0.000 -0.233
F3 0.000 1.078 1.821
F4 0.000 -1.078 1.821
Cl5 0.000 1.469 -1.115
Cl6 0.000 -1.469 -1.115

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.32181.30371.30372.64872.6487
C21.32182.32022.32021.71331.7133
F31.30372.32022.15692.96263.8874
F41.30372.32022.15693.88742.9626
Cl52.64871.71332.96263.88742.9370
Cl62.64871.71333.88742.96262.9370

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 121.004 C1 C2 Cl6 121.004
C2 C1 F3 124.187 C2 C1 F4 124.187
F3 C1 F4 111.626 Cl5 C2 Cl6 117.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability