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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-1194.359963
Energy at 298.15K-1194.360508
HF Energy-1193.501970
Nuclear repulsion energy350.982433
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 MP2/6-31G**
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 1780 1667 11.34      
2 A1 1215 1138 301.20      
3 A1 580 544 0.56      
4 A1 334 313 2.51      
5 A1 170 159 1.25      
6 A2 511 479 0.00      
7 A2 150 140 0.00      
8 B1 345 323 1.11      
9 B2 1255 1176 13.84      
10 B2 985 922 169.23      
11 B2 441 413 0.20      
12 B2 423 397 0.95      

Unscaled Zero Point Vibrational Energy (zpe) 4095.4 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 3835.3 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 MP2/6-31G**
ABC
0.10247 0.06200 0.03863

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.670 0.402
C2 0.000 -0.670 0.402
F3 0.000 1.322 1.574
F4 0.000 -1.322 1.574
Cl5 0.000 1.669 -0.975
Cl6 0.000 -1.669 -0.975

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33991.34162.31131.70082.7137
C21.33992.31131.34162.71371.7008
F31.34162.31132.64372.57273.9296
F42.31131.34162.64373.92962.5727
Cl51.70082.71372.57273.92963.3373
Cl62.71371.70083.92962.57273.3373

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 119.075 C1 C2 Cl6 125.958
C2 C1 F3 119.075 C2 C1 Cl5 125.958
F3 C1 Cl5 114.967 F4 C2 Cl6 114.967
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability