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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-1194.747893
Energy at 298.15K-1194.748513
HF Energy-1193.622220
Nuclear repulsion energy352.265075
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 MP2=FULL/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 1762 1671 16.57      
2 A1 1205 1143 333.92      
3 A1 582 553 0.29      
4 A1 340 323 2.76      
5 A1 176 167 1.29      
6 A2 549 521 0.00      
7 A2 149 141 0.00      
8 B1 352 334 0.37      
9 B2 1241 1177 18.18      
10 B2 989 938 185.49      
11 B2 441 418 0.42      
12 B2 430 408 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 4108.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3896.9 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 MP2=FULL/6-311G**
ABC
0.10306 0.06257 0.03894

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.670 0.411
C2 0.000 -0.670 0.411
F3 0.000 1.328 1.566
F4 0.000 -1.328 1.566
Cl5 0.000 1.655 -0.974
Cl6 0.000 -1.655 -0.974

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33991.32982.30831.69932.7061
C21.33992.30831.32982.70611.6993
F31.32982.30832.65672.56093.9182
F42.30831.32982.65673.91822.5609
Cl51.69932.70612.56093.91823.3102
Cl62.70611.69933.91822.56093.3102

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 119.675 C1 C2 Cl6 125.432
C2 C1 F3 119.675 C2 C1 Cl5 125.432
F3 C1 Cl5 114.893 F4 C2 Cl6 114.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability