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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP4=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 MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-1194.652215
Energy at 298.15K-1194.652696
HF Energy-1193.592855
Nuclear repulsion energy348.901242
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 MP4=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 1769 1725        
2 A1 1002 978        
3 A1 605 590        
4 A1 424 414        
5 A1 254 247        
6 A2 153 150        
7 B1 547 533        
8 B1 312 304        
9 B2 1288 1256        
10 B2 985 960        
11 B2 453 442        
12 B2 179 175        

Unscaled Zero Point Vibrational Energy (zpe) 3985.2 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 3886.4 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 MP4=FULL/aug-cc-pVDZ
ABC
0.08379 0.07142 0.03856

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.106
C2 0.000 0.000 -0.242
F3 0.000 1.104 1.855
F4 0.000 -1.104 1.855
Cl5 0.000 1.488 -1.134
Cl6 0.000 -1.488 -1.134

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.34811.33441.33442.68912.6891
C21.34812.37022.37021.73471.7347
F31.33442.37022.20883.01343.9565
F41.33442.37022.20883.95653.0134
Cl52.68911.73473.01343.95652.9759
Cl62.68911.73473.95653.01342.9759

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.936 C1 C2 Cl6 120.936
C2 C1 F3 124.144 C2 C1 F4 124.144
F3 C1 F4 111.711 Cl5 C2 Cl6 118.128
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability