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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-1195.794225
Energy at 298.15K-1195.794798
HF Energy-1195.417122
Nuclear repulsion energy352.951576
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/6-31G(2df,p)
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 1775 1775 17.68      
2 A1 1203 1203 290.25      
3 A1 574 574 1.22      
4 A1 330 330 2.48      
5 A1 168 168 1.24      
6 A2 560 560 0.00      
7 A2 150 150 0.00      
8 B1 356 356 0.72      
9 B2 1244 1244 30.92      
10 B2 970 970 158.55      
11 B2 435 435 0.12      
12 B2 419 419 0.42      

Unscaled Zero Point Vibrational Energy (zpe) 4091.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4091.2 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/6-31G(2df,p)
ABC
0.10315 0.06300 0.03911

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.667 0.420
C2 0.000 -0.667 0.420
F3 0.000 1.330 1.562
F4 0.000 -1.330 1.562
Cl5 0.000 1.647 -0.975
Cl6 0.000 -1.647 -0.975

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33331.32082.30031.70502.7015
C21.33332.30031.32082.70151.7050
F31.32082.30032.66042.55683.9115
F42.30031.32082.66043.91152.5568
Cl51.70502.70152.55683.91153.2936
Cl62.70151.70503.91152.55683.2936

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 120.157 C1 C2 Cl6 125.089
C2 C1 F3 120.157 C2 C1 Cl5 125.089
F3 C1 Cl5 114.754 F4 C2 Cl6 114.754
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability