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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP2/CEP-121G

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-121G
 hartrees
Energy at 0K-88.364573
Energy at 298.15K-88.364853
HF Energy-87.866334
Nuclear repulsion energy115.828257
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-121G
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 1690 1649 94.44      
2 A1 927 905 134.25      
3 A1 549 536 2.82      
4 A1 388 378 2.74      
5 A1 245 239 0.34      
6 A2 143 139 0.00      
7 B1 492 480 11.11      
8 B1 311 303 0.36      
9 B2 1177 1149 109.76      
10 B2 931 908 97.43      
11 B2 426 416 0.22      
12 B2 174 170 3.60      

Unscaled Zero Point Vibrational Energy (zpe) 3725.8 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 3636.4 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-121G
ABC
0.07789 0.06708 0.03604

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.128
C2 0.000 0.000 -0.234
F3 0.000 1.147 1.915
F4 0.000 -1.147 1.915
Cl5 0.000 1.543 -1.172
Cl6 0.000 -1.543 -1.172

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.36161.39161.39162.76892.7689
C21.36162.43632.43631.80531.8053
F31.39162.43632.29453.11234.0945
F41.39162.43632.29454.09453.1123
Cl52.76891.80533.11234.09453.0851
Cl62.76891.80534.09453.11233.0851

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 121.297 C1 C2 Cl6 121.297
C2 C1 F3 124.472 C2 C1 F4 124.472
F3 C1 F4 111.057 Cl5 C2 Cl6 117.407
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability