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 CFClCFCl (cis-1,2-dichloro-1,2-difluoroethylene)

using model chemistry: CCD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-1194.593111
Energy at 298.15K-1194.593754
HF Energy-1193.622828
Nuclear repulsion energy351.940509
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/6-311G**
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 1811 1730 16.95      
2 A1 1223 1168 318.57      
3 A1 581 555 0.21      
4 A1 343 327 3.05      
5 A1 177 169 1.37      
6 A2 564 539 0.00      
7 A2 150 144 0.00      
8 B1 355 339 0.97      
9 B2 1268 1211 20.46      
10 B2 995 951 182.04      
11 B2 442 422 0.40      
12 B2 429 410 0.81      

Unscaled Zero Point Vibrational Energy (zpe) 4169.2 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3982.0 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/6-311G**
ABC
0.10316 0.06226 0.03883

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.667 0.413
C2 0.000 -0.667 0.413
F3 0.000 1.327 1.564
F4 0.000 -1.327 1.564
Cl5 0.000 1.662 -0.974
Cl6 0.000 -1.662 -0.974

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33421.32732.30261.70652.7106
C21.33422.30261.32732.71061.7065
F31.32732.30262.65332.56043.9212
F42.30261.32732.65333.92122.5604
Cl51.70652.71062.56043.92123.3241
Cl62.71061.70653.92122.56043.3241

picture of cis-1,2-dichloro-1,2-difluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 119.795 C1 C2 Cl6 125.665
C2 C1 F3 119.795 C2 C1 Cl5 125.665
F3 C1 Cl5 114.540 F4 C2 Cl6 114.540
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability