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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: CCSD=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=FULL/cc-pVDZ
 hartrees
Energy at 0K-1194.520853
Energy at 298.15K-1194.521484
HF Energy-1193.572919
Nuclear repulsion energy351.172132
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-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 1841 1841 159.00      
2 A1 1060 1060 186.73      
3 A1 638 638 3.52      
4 A1 441 441 0.84      
5 A1 260 260 0.09      
6 A2 159 159 0.00      
7 B1 611 611 10.50      
8 B1 330 330 0.00      
9 B2 1395 1395 142.61      
10 B2 1021 1021 110.56      
11 B2 466 466 0.47      
12 B2 187 187 2.63      

Unscaled Zero Point Vibrational Energy (zpe) 4204.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4204.4 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-pVDZ
ABC
0.08458 0.07244 0.03902

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.102
C2 0.000 0.000 -0.238
F3 0.000 1.090 1.840
F4 0.000 -1.090 1.840
Cl5 0.000 1.485 -1.127
Cl6 0.000 -1.485 -1.127

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33971.31601.31602.67832.6783
C21.33972.34612.34611.73081.7308
F31.31602.34612.17922.99323.9282
F41.31602.34612.17923.92822.9932
Cl52.67831.73082.99323.92822.9698
Cl62.67831.73083.92822.99322.9698

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.916 C1 C2 Cl6 120.916
C2 C1 F3 124.110 C2 C1 F4 124.110
F3 C1 F4 111.780 Cl5 C2 Cl6 118.168
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability