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

using model chemistry: B2PLYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-1195.698213
Energy at 298.15K-1195.698726
HF Energy-1195.408307
Nuclear repulsion energy350.403719
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/6-31+G**
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 1768 1684 13.63      
2 A1 1170 1115 353.88      
3 A1 570 543 0.40      
4 A1 333 317 2.64      
5 A1 169 161 1.09      
6 A2 529 504 0.00      
7 A2 145 138 0.00      
8 B1 337 321 0.54      
9 B2 1205 1147 22.61      
10 B2 968 922 180.71      
11 B2 436 415 0.21      
12 B2 417 397 0.70      

Unscaled Zero Point Vibrational Energy (zpe) 4023.1 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 3831.6 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/6-31+G**
ABC
0.10258 0.06156 0.03847

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.669 0.405
C2 0.000 -0.669 0.405
F3 0.000 1.329 1.572
F4 0.000 -1.329 1.572
Cl5 0.000 1.674 -0.975
Cl6 0.000 -1.674 -0.975

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33711.34172.31421.70712.7185
C21.33712.31421.34172.71851.7071
F31.34172.31422.65902.57043.9381
F42.31421.34172.65903.93812.5704
Cl51.70712.71852.57043.93813.3478
Cl62.71851.70713.93812.57043.3478

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 119.514 C1 C2 Cl6 126.081
C2 C1 F3 119.514 C2 C1 Cl5 126.081
F3 C1 Cl5 114.405 F4 C2 Cl6 114.405
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.072      
2 C 0.072      
3 F -0.250      
4 F -0.250      
5 Cl 0.178      
6 Cl 0.178      


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 -1.230 1.230
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.910 0.000 0.000
y 0.000 -46.422 0.000
z 0.000 0.000 -47.377
Traceless
 xyz
x 0.990 0.000 0.000
y 0.000 0.221 0.000
z 0.000 0.000 -1.212
Polar
3z2-r2-2.423
x2-y20.512
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.330 0.000 0.000
y 0.000 9.375 0.000
z 0.000 0.000 7.383


<r2> (average value of r2) Å2
<r2> 240.313
(<r2>)1/2 15.502