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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: CCSD(T)/aug-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(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-1194.990567
Energy at 298.15K-1194.991117
HF Energy-1193.701198
Nuclear repulsion energy352.693672
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)/aug-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 1786 1732        
2 A1 1044 1012        
3 A1 628 609        
4 A1 435 422        
5 A1 255 247        
6 A2 155 150        
7 B1 571 554        
8 B1 315 305        
9 B2 1347 1307        
10 B2 998 968        
11 B2 459 445        
12 B2 183 177        

Unscaled Zero Point Vibrational Energy (zpe) 4086.9 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 3963.9 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)/aug-cc-pVTZ
ABC
0.08543 0.07303 0.03937

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.096
C2 0.000 0.000 -0.238
F3 0.000 1.087 1.833
F4 0.000 -1.087 1.833
Cl5 0.000 1.476 -1.122
Cl6 0.000 -1.476 -1.122

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33411.31391.31392.66402.6640
C21.33412.33972.33971.72051.7205
F31.31392.33972.17452.98083.9122
F41.31392.33972.17453.91222.9808
Cl52.66401.72052.98083.91222.9525
Cl62.66401.72053.91222.98082.9525

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.901 C1 C2 Cl6 120.901
C2 C1 F3 124.158 C2 C1 F4 124.158
F3 C1 F4 111.683 Cl5 C2 Cl6 118.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability