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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP2=FULL/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=FULL/6-31G**
 hartrees
Energy at 0K-1194.405191
Energy at 298.15K-1194.405818
HF Energy-1193.514278
Nuclear repulsion energy352.876787
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=FULL/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 1822 1702 131.85      
2 A1 1065 995 161.39      
3 A1 634 592 2.71      
4 A1 444 415 1.03      
5 A1 270 252 0.11      
6 A2 159 148 0.00      
7 B1 588 549 10.00      
8 B1 334 312 0.01      
9 B2 1388 1297 131.18      
10 B2 1037 969 119.00      
11 B2 468 437 0.41      
12 B2 192 179 2.48      

Unscaled Zero Point Vibrational Energy (zpe) 4199.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3924.4 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=FULL/6-31G**
ABC
0.08553 0.07328 0.03946

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.093
C2 0.000 0.000 -0.243
F3 0.000 1.097 1.831
F4 0.000 -1.097 1.831
Cl5 0.000 1.471 -1.119
Cl6 0.000 -1.471 -1.119

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33561.32191.32192.65692.6569
C21.33562.34582.34581.71281.7128
F31.32192.34582.19322.97423.9115
F41.32192.34582.19323.91152.9742
Cl52.65691.71282.97423.91152.9427
Cl62.65691.71283.91152.97422.9427

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.791 C1 C2 Cl6 120.791
C2 C1 F3 123.946 C2 C1 F4 123.946
F3 C1 F4 112.107 Cl5 C2 Cl6 118.418
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability