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

using model chemistry: QCISD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-1194.394254
Energy at 298.15K-1194.394805
HF Energy-1193.502227
Nuclear repulsion energy350.345256
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/6-31G**
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 1815 1709 11.24      
2 A1 1219 1148 286.70      
3 A1 576 542 0.41      
4 A1 335 316 2.66      
5 A1 170 160 1.29      
6 A2 523 492 0.00      
7 A2 150 141 0.00      
8 B1 346 326 1.63      
9 B2 1265 1190 15.87      
10 B2 985 927 165.55      
11 B2 439 414 0.18      
12 B2 421 397 1.21      

Unscaled Zero Point Vibrational Energy (zpe) 4122.4 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 3880.8 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 QCISD/6-31G**
ABC
0.10235 0.06161 0.03846

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.668 0.404
C2 0.000 -0.668 0.404
F3 0.000 1.322 1.574
F4 0.000 -1.322 1.574
Cl5 0.000 1.676 -0.976
Cl6 0.000 -1.676 -0.976

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33531.34132.30851.70892.7198
C21.33532.30851.34132.71981.7089
F31.34132.30852.64372.57493.9362
F42.30851.34132.64373.93622.5749
Cl51.70892.71982.57493.93623.3527
Cl62.71981.70893.93622.57493.3527

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 119.192 C1 C2 Cl6 126.176
C2 C1 F3 119.192 C2 C1 Cl5 126.176
F3 C1 Cl5 114.633 F4 C2 Cl6 114.633
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability