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All results from a given calculation for CFClCFCl (cis-1,2-dichloro-1,2-difluoroethylene)

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-1194.950801
Energy at 298.15K-1194.951344
HF Energy-1193.687608
Nuclear repulsion energy351.602596
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 QCISD(T)/cc-pVTZ
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 1754 1664        
2 A1 1194 1133        
3 A1 568 539        
4 A1 331 314        
5 A1 168 159        
6 A2 535 508        
7 A2 147 139        
8 B1 342 324        
9 B2 1238 1174        
10 B2 970 920        
11 B2 431 409        
12 B2 416 395        

Unscaled Zero Point Vibrational Energy (zpe) 4046.5 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3838.5 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 QCISD(T)/cc-pVTZ
ABC
0.10240 0.06251 0.03882

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.669 0.417
C2 0.000 -0.669 0.417
F3 0.000 1.334 1.569
F4 0.000 -1.334 1.569
Cl5 0.000 1.654 -0.978
Cl6 0.000 -1.654 -0.978

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33851.32972.31051.70792.7101
C21.33852.31051.32972.71011.7079
F31.32972.31052.66742.56733.9261
F42.31051.32972.66743.92612.5673
Cl51.70792.71012.56733.92613.3080
Cl62.71011.70793.92612.56733.3080

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 119.980 C1 C2 Cl6 125.211
C2 C1 F3 119.980 C2 C1 Cl5 125.211
F3 C1 Cl5 114.808 F4 C2 Cl6 114.808
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability