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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-1194.471505
Energy at 298.15K-1194.472119
HF Energy-1193.572300
Nuclear repulsion energy351.312091
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 MP2/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 1803 1717 152.26      
2 A1 1052 1002 179.65      
3 A1 636 606 3.33      
4 A1 442 421 0.77      
5 A1 261 249 0.10      
6 A2 158 151 0.00      
7 B1 601 572 9.61      
8 B1 326 310 0.10      
9 B2 1376 1311 149.09      
10 B2 1021 972 119.66      
11 B2 465 443 0.44      
12 B2 186 177 2.44      

Unscaled Zero Point Vibrational Energy (zpe) 4162.9 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 3965.1 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 MP2/cc-pVDZ
ABC
0.08467 0.07253 0.03907

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.103
C2 0.000 0.000 -0.243
F3 0.000 1.093 1.839
F4 0.000 -1.093 1.839
Cl5 0.000 1.483 -1.125
Cl6 0.000 -1.483 -1.125

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.34621.31751.31752.67652.6765
C21.34622.35172.35171.72521.7252
F31.31752.35172.18512.99023.9270
F41.31752.35172.18513.92702.9902
Cl52.67651.72522.99023.92702.9653
Cl62.67651.72523.92702.99022.9653

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.752 C1 C2 Cl6 120.752
C2 C1 F3 123.978 C2 C1 F4 123.978
F3 C1 F4 112.044 Cl5 C2 Cl6 118.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability