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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-1188.168073
Energy at 298.15K-1188.168536
HF Energy-1187.637415
Nuclear repulsion energy342.063954
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 1806 1725 112.23      
2 A1 1025 978 109.35      
3 A1 589 563 5.36      
4 A1 397 379 0.53      
5 A1 231 220 0.00      
6 A2 158 151 0.00      
7 B1 647 617 23.58      
8 B1 316 301 0.00      
9 B2 1368 1306 75.36      
10 B2 919 878 89.79      
11 B2 455 434 1.72      
12 B2 177 169 3.93      

Unscaled Zero Point Vibrational Energy (zpe) 4043.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3860.8 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/3-21G
ABC
0.07812 0.07059 0.03708

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 1.107
C2 0.000 0.000 -0.220
F3 0.000 1.122 1.864
F4 0.000 -1.122 1.864
Cl5 0.000 1.550 -1.144
Cl6 0.000 -1.550 -1.144

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.32621.35371.35372.73222.7322
C21.32622.36682.36681.80431.8043
F31.35372.36682.24323.03834.0230
F41.35372.36682.24324.02303.0383
Cl52.73221.80433.03834.02303.0997
Cl62.73221.80434.02303.03833.0997

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.799 C1 C2 Cl6 120.799
C2 C1 F3 124.049 C2 C1 F4 124.049
F3 C1 F4 111.902 Cl5 C2 Cl6 118.401
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability