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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: QCISD(T)=FULL/aug-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 QCISD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-1194.646860
Energy at 298.15K-1194.647357
HF Energy-1193.593472
Nuclear repulsion energy349.211302
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 QCISD(T)=FULL/aug-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 1782 1729        
2 A1 1012 982        
3 A1 609 591        
4 A1 426 414        
5 A1 254 246        
6 A2 154 149        
7 B1 550 534        
8 B1 312 303        
9 B2 1309 1270        
10 B2 988 959        
11 B2 455 441        
12 B2 180 175        

Unscaled Zero Point Vibrational Energy (zpe) 4016.1 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 3896.0 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 QCISD(T)=FULL/aug-cc-pVDZ
ABC
0.08390 0.07155 0.03862

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-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 1.102 1.853
F4 0.000 -1.102 1.853
Cl5 0.000 1.488 -1.133
Cl6 0.000 -1.488 -1.133

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.34611.33151.33152.68792.6879
C21.34612.36582.36581.73491.7349
F31.33152.36582.20373.01093.9526
F41.33152.36582.20373.95263.0109
Cl52.68791.73493.01093.95262.9755
Cl62.68791.73493.95263.01092.9755

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.961 C1 C2 Cl6 120.961
C2 C1 F3 124.153 C2 C1 F4 124.153
F3 C1 F4 111.695 Cl5 C2 Cl6 118.078
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability