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

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-1194.431965
Energy at 298.15K-1194.432742
HF Energy-1193.624199
Nuclear repulsion energy354.378051
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 CISD/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 1898 1757 17.90      
2 A1 1267 1173 351.33      
3 A1 603 558 0.28      
4 A1 354 327 3.32      
5 A1 183 169 1.50      
6 A2 623 576 0.00      
7 A2 159 147 0.00      
8 B1 379 350 1.22      
9 B2 1310 1212 33.00      
10 B2 1029 953 210.70      
11 B2 459 425 0.38      
12 B2 443 410 0.60      

Unscaled Zero Point Vibrational Energy (zpe) 4353.3 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 4028.1 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 CISD/6-311G*
ABC
0.10473 0.06304 0.03935

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.660 0.412
C2 0.000 -0.660 0.412
F3 0.000 1.317 1.552
F4 0.000 -1.317 1.552
Cl5 0.000 1.653 -0.967
Cl6 0.000 -1.653 -0.967

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.31941.31612.28191.69922.6923
C21.31942.28191.31612.69231.6992
F31.31612.28192.63392.54123.8942
F42.28191.31612.63393.89422.5412
Cl51.69922.69232.54123.89423.3057
Cl62.69231.69923.89422.54123.3057

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 119.961 C1 C2 Cl6 125.767
C2 C1 F3 119.961 C2 C1 Cl5 125.767
F3 C1 Cl5 114.272 F4 C2 Cl6 114.272
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability