return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G
 hartrees
Energy at 0K-1195.443936
Energy at 298.15K 
HF Energy-1195.264236
Nuclear repulsion energy341.221529
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=FULLultrafine/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 1774 1774 5.75      
2 A1 1120 1120 245.09      
3 A1 517 517 1.76      
4 A1 311 311 2.99      
5 A1 163 163 1.95      
6 A2 544 544 0.00      
7 A2 143 143 0.00      
8 B1 330 330 2.40      
9 B2 1170 1170 6.67      
10 B2 900 900 150.81      
11 B2 416 416 0.01      
12 B2 385 385 1.16      

Unscaled Zero Point Vibrational Energy (zpe) 3886.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3886.9 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 B2PLYP=FULLultrafine/6-31G
ABC
0.09611 0.05902 0.03656

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.667 0.428
C2 0.000 -0.667 0.428
F3 0.000 1.357 1.621
F4 0.000 -1.357 1.621
Cl5 0.000 1.712 -1.009
Cl6 0.000 -1.712 -1.009

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33361.37792.34921.77722.7793
C21.33362.34921.37792.77931.7772
F31.37792.34922.71452.65364.0417
F42.34921.37792.71454.04172.6536
Cl51.77722.77932.65364.04173.4238
Cl62.77931.77724.04172.65363.4238

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 120.073 C1 C2 Cl6 126.021
C2 C1 F3 120.073 C2 C1 Cl5 126.021
F3 C1 Cl5 113.906 F4 C2 Cl6 113.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability