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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-1194.369768
Energy at 298.15K-1194.370362
HF Energy-1193.513985
Nuclear repulsion energy352.482978
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 MP2/6-31G*
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 1818 1714 130.80      
2 A1 1062 1002 161.50      
3 A1 632 596 2.74      
4 A1 443 417 1.05      
5 A1 269 254 0.11      
6 A2 158 149 0.00      
7 B1 576 543 9.96      
8 B1 331 312 0.01      
9 B2 1385 1306 130.83      
10 B2 1036 977 119.70      
11 B2 466 439 0.41      
12 B2 191 181 2.48      

Unscaled Zero Point Vibrational Energy (zpe) 4182.7 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 3944.3 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 MP2/6-31G*
ABC
0.08533 0.07312 0.03938

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.094
C2 0.000 0.000 -0.243
F3 0.000 1.098 1.833
F4 0.000 -1.098 1.833
Cl5 0.000 1.473 -1.121
Cl6 0.000 -1.473 -1.121

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33711.32351.32352.65972.6597
C21.33712.34862.34861.71461.7146
F31.32352.34862.19562.97743.9158
F41.32352.34862.19563.91582.9774
Cl52.65971.71462.97743.91582.9463
Cl62.65971.71463.91582.97742.9463

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.776 C1 C2 Cl6 120.776
C2 C1 F3 123.954 C2 C1 F4 123.954
F3 C1 F4 112.093 Cl5 C2 Cl6 118.448
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability