return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-1188.569757
Energy at 298.15K-1188.570349
HF Energy-1187.862170
Nuclear repulsion energy349.058202
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 CCD/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 1821 1742 80.39      
2 A1 1044 998 107.71      
3 A1 608 582 3.51      
4 A1 424 405 1.62      
5 A1 260 249 0.11      
6 A2 161 154 0.00      
7 B1 635 607 17.25      
8 B1 338 323 0.57      
9 B2 1391 1330 74.56      
10 B2 979 937 82.35      
11 B2 466 445 1.43      
12 B2 185 177 3.75      

Unscaled Zero Point Vibrational Energy (zpe) 4155.8 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3975.1 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 CCD/3-21G*
ABC
0.08322 0.07235 0.03870

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.090
C2 0.000 0.000 -0.239
F3 0.000 1.122 1.845
F4 0.000 -1.122 1.845
Cl5 0.000 1.487 -1.127
Cl6 0.000 -1.487 -1.127

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.32921.35221.35222.66932.6693
C21.32922.36692.36691.73201.7320
F31.35222.36692.24382.99383.9545
F41.35222.36692.24383.95452.9938
Cl52.66931.73202.99383.95452.9750
Cl62.66931.73203.95452.99382.9750

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.816 C1 C2 Cl6 120.816
C2 C1 F3 123.937 C2 C1 F4 123.937
F3 C1 F4 112.126 Cl5 C2 Cl6 118.369
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability