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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP4/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 MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-1194.999684
Energy at 298.15K 
HF Energy-1193.700424
Nuclear repulsion energy352.181360
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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP4/aug-cc-pVTZ
ABC
0.08523 0.07281 0.03927

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.097
C2 0.000 0.000 -0.240
F3 0.000 1.091 1.836
F4 0.000 -1.091 1.836
Cl5 0.000 1.477 -1.123
Cl6 0.000 -1.477 -1.123

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33711.31811.31812.66642.6664
C21.33712.34602.34601.72071.7207
F31.31812.34602.18192.98493.9185
F41.31812.34602.18193.91852.9849
Cl52.66641.72072.98493.91852.9539
Cl62.66641.72073.91852.98492.9539

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.871 C1 C2 Cl6 120.871
C2 C1 F3 124.144 C2 C1 F4 124.144
F3 C1 F4 111.713 Cl5 C2 Cl6 118.257
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability