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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G**
 hartrees
Energy at 0K-1195.812837
Energy at 298.15K-1195.813443
HF Energy-1195.812837
Nuclear repulsion energy352.950420
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 HSEh1PBE/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 1792 1721 17.29      
2 A1 1194 1147 371.06      
3 A1 579 556 1.17      
4 A1 336 323 2.74      
5 A1 172 166 1.40      
6 A2 563 541 0.00      
7 A2 149 143 0.00      
8 B1 353 339 0.23      
9 B2 1234 1185 31.16      
10 B2 977 938 198.81      
11 B2 437 420 0.15      
12 B2 425 409 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 4105.6 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 3943.0 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 HSEh1PBE/6-311G**
ABC
0.10363 0.06272 0.03907

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.665 0.413
C2 0.000 -0.665 0.413
F3 0.000 1.326 1.560
F4 0.000 -1.326 1.560
Cl5 0.000 1.654 -0.972
Cl6 0.000 -1.654 -0.972

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33041.32382.29821.70212.7015
C21.33042.29821.32382.70151.7021
F31.32382.29822.65272.55343.9109
F42.29821.32382.65273.91092.5534
Cl51.70212.70152.55343.91093.3080
Cl62.70151.70213.91092.55343.3080

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 119.962 C1 C2 Cl6 125.515
C2 C1 F3 119.962 C2 C1 Cl5 125.515
F3 C1 Cl5 114.523 F4 C2 Cl6 114.523
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.151      
2 C 0.151      
3 F -0.164      
4 F -0.164      
5 Cl 0.013      
6 Cl 0.013      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.813 0.813
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.741 0.000 0.000
y 0.000 -46.357 0.000
z 0.000 0.000 -46.153
Traceless
 xyz
x 0.514 0.000 0.000
y 0.000 -0.410 0.000
z 0.000 0.000 -0.104
Polar
3z2-r2-0.208
x2-y20.616
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.952 0.000 0.000
y 0.000 8.423 0.000
z 0.000 0.000 6.679


<r2> (average value of r2) Å2
<r2> 236.770
(<r2>)1/2 15.387