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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-1188.575636
Energy at 298.15K-1188.576225
HF Energy-1187.861853
Nuclear repulsion energy349.233611
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/3-21G*
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 1783 1690 101.67      
2 A1 1038 984 112.22      
3 A1 610 579 3.44      
4 A1 425 403 0.93      
5 A1 262 248 0.11      
6 A2 161 153 0.00      
7 B1 630 597 17.27      
8 B1 336 319 0.11      
9 B2 1373 1302 83.04      
10 B2 975 924 96.19      
11 B2 468 443 1.60      
12 B2 185 175 3.62      

Unscaled Zero Point Vibrational Energy (zpe) 4123.1 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3908.7 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/3-21G*
ABC
0.08333 0.07243 0.03875

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.089
C2 0.000 0.000 -0.244
F3 0.000 1.123 1.844
F4 0.000 -1.123 1.844
Cl5 0.000 1.486 -1.125
Cl6 0.000 -1.486 -1.125

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33351.35351.35352.66682.6668
C21.33352.37142.37141.72721.7272
F31.35352.37142.24682.99173.9529
F41.35352.37142.24683.95292.9917
Cl52.66681.72722.99173.95292.9710
Cl62.66681.72723.95292.99172.9710

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.677 C1 C2 Cl6 120.677
C2 C1 F3 123.904 C2 C1 F4 123.904
F3 C1 F4 112.192 Cl5 C2 Cl6 118.647
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability