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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: CCSD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-1194.400219
Energy at 298.15K-1194.400824
HF Energy-1193.514449
Nuclear repulsion energy352.082659
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/6-31G*
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 1850 1747 139.67      
2 A1 1069 1010 166.03      
3 A1 633 598 2.87      
4 A1 442 418 1.18      
5 A1 267 252 0.09      
6 A2 158 149 0.00      
7 B1 586 553 11.10      
8 B1 334 315 0.12      
9 B2 1402 1324 124.88      
10 B2 1036 978 109.66      
11 B2 466 440 0.42      
12 B2 192 181 2.65      

Unscaled Zero Point Vibrational Energy (zpe) 4217.7 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3982.8 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/6-31G*
ABC
0.08510 0.07292 0.03927

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.094
C2 0.000 0.000 -0.238
F3 0.000 1.095 1.835
F4 0.000 -1.095 1.835
Cl5 0.000 1.477 -1.123
Cl6 0.000 -1.477 -1.123

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33241.32211.32212.66402.6640
C21.33242.34462.34461.72161.7216
F31.32212.34462.19022.98263.9197
F41.32212.34462.19023.91972.9826
Cl52.66401.72162.98263.91972.9534
Cl62.66401.72163.91972.98262.9534

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.932 C1 C2 Cl6 120.932
C2 C1 F3 124.076 C2 C1 F4 124.076
F3 C1 F4 111.848 Cl5 C2 Cl6 118.136
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability