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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-1195.997713
Energy at 298.15K-1195.998297
HF Energy-1195.577000
Nuclear repulsion energy352.461528
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 B2PLYP=FULL/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 1761 1683 17.20      
2 A1 1178 1126 320.43      
3 A1 570 545 0.66      
4 A1 334 319 2.43      
5 A1 169 162 1.05      
6 A2 567 541 0.00      
7 A2 149 142 0.00      
8 B1 349 333 0.24      
9 B2 1217 1163 30.09      
10 B2 969 926 168.00      
11 B2 435 416 0.13      
12 B2 419 400 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 4057.8 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 3878.5 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 B2PLYP=FULL/cc-pVTZ
ABC
0.10300 0.06276 0.03900

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.665 0.414
C2 0.000 -0.665 0.414
F3 0.000 1.329 1.565
F4 0.000 -1.329 1.565
Cl5 0.000 1.652 -0.975
Cl6 0.000 -1.652 -0.975

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33061.32862.30281.70402.7017
C21.33062.30281.32862.70171.7040
F31.32862.30282.65862.56043.9166
F42.30281.32862.65863.91662.5604
Cl51.70402.70172.56043.91663.3038
Cl62.70171.70403.91662.56043.3038

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 119.986 C1 C2 Cl6 125.381
C2 C1 F3 119.986 C2 C1 Cl5 125.381
F3 C1 Cl5 114.633 F4 C2 Cl6 114.633
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability