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

using model chemistry: M06-2X/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 M06-2X/6-311G*
 hartrees
Energy at 0K-1196.209844
Energy at 298.15K-1196.210449
HF Energy-1196.209844
Nuclear repulsion energy352.967452
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 M06-2X/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 1810 1810 18.48      
2 A1 1219 1219 357.18      
3 A1 586 586 0.61      
4 A1 335 335 3.11      
5 A1 172 172 1.48      
6 A2 572 572 0.00      
7 A2 151 151 0.00      
8 B1 350 350 0.52      
9 B2 1259 1259 29.89      
10 B2 989 989 198.32      
11 B2 440 440 0.55      
12 B2 423 423 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 4151.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4151.5 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 M06-2X/6-311G*
ABC
0.10331 0.06290 0.03910

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.663 0.416
C2 0.000 -0.663 0.416
F3 0.000 1.324 1.562
F4 0.000 -1.324 1.562
Cl5 0.000 1.652 -0.974
Cl6 0.000 -1.652 -0.974

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.32671.32342.29451.70502.7000
C21.32672.29451.32342.70001.7050
F31.32342.29452.64822.55703.9099
F42.29451.32342.64823.90992.5570
Cl51.70502.70002.55703.90993.3037
Cl62.70001.70503.90992.55703.3037

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 119.952 C1 C2 Cl6 125.433
C2 C1 F3 119.952 C2 C1 Cl5 125.433
F3 C1 Cl5 114.614 F4 C2 Cl6 114.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.150      
2 C 0.150      
3 F -0.180      
4 F -0.180      
5 Cl 0.029      
6 Cl 0.029      


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 -0.915 0.915
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.946 0.000 0.000
y 0.000 -46.680 0.000
z 0.000 0.000 -46.600
Traceless
 xyz
x 0.694 0.000 0.000
y 0.000 -0.407 0.000
z 0.000 0.000 -0.287
Polar
3z2-r2-0.573
x2-y20.734
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.942 0.000 0.000
y 0.000 8.362 0.000
z 0.000 0.000 6.625


<r2> (average value of r2) Å2
<r2> 236.834
(<r2>)1/2 15.389