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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-88.289014
Energy at 298.15K-88.289227
HF Energy-87.855725
Nuclear repulsion energy115.261942
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/CEP-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 1708 1651 86.23      
2 A1 928 897 134.39      
3 A1 551 533 2.84      
4 A1 387 374 2.56      
5 A1 243 235 0.36      
6 A2 143 138 0.00      
7 B1 476 460 15.73      
8 B1 309 298 0.26      
9 B2 1178 1138 106.52      
10 B2 934 902 97.29      
11 B2 420 406 0.22      
12 B2 170 165 3.94      

Unscaled Zero Point Vibrational Energy (zpe) 3723.9 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 3598.4 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 MP2/CEP-31G
ABC
0.07767 0.06604 0.03569

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.142
C2 0.000 0.000 -0.240
F3 0.000 1.151 1.930
F4 0.000 -1.151 1.930
Cl5 0.000 1.544 -1.181
Cl6 0.000 -1.544 -1.181

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.38211.39481.39482.78872.7887
C21.38212.45642.45641.80771.8077
F31.39482.45642.30183.13504.1153
F41.39482.45642.30184.11533.1350
Cl52.78871.80773.13504.11533.0879
Cl62.78871.80774.11533.13503.0879

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 121.338 C1 C2 Cl6 121.338
C2 C1 F3 124.397 C2 C1 F4 124.397
F3 C1 F4 111.207 Cl5 C2 Cl6 117.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability