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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G2
 hartrees
Energy at 0K-1195.019177
Energy at 298.15K-1195.012383
HF Energy-1193.516951
Nuclear repulsion energy355.843661
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 HF/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 1987 1873 269.75      
2 A1 1152 1085 226.18      
3 A1 684 645 4.52      
4 A1 472 445 0.58      
5 A1 281 265 0.04      
6 A2 174 164 0.00      
7 B1 720 678 22.25      
8 B1 370 349 0.23      
9 B2 1515 1427 151.13      
10 B2 1094 1030 120.89      
11 B2 504 475 0.70      
12 B2 206 194 3.11      

Unscaled Zero Point Vibrational Energy (zpe) 4579.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4314.8 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 121.241 C1 C2 Cl6 121.241
C2 C1 F3 124.297 C2 C1 F4 124.297
F3 C1 F4 111.405 Cl5 C2 Cl6 117.517
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability