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

using model chemistry: SVWN/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 SVWN/6-311G**
 hartrees
Energy at 0K-1192.740992
Energy at 298.15K-1192.741509
HF Energy-1192.740992
Nuclear repulsion energy354.086750
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 SVWN/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 1747 1729 20.21      
2 A1 1187 1174 370.25      
3 A1 575 569 1.75      
4 A1 325 321 2.40      
5 A1 166 164 1.36      
6 A2 541 535 0.00      
7 A2 144 143 0.00      
8 B1 336 332 0.00      
9 B2 1226 1213 29.37      
10 B2 961 951 178.42      
11 B2 426 422 0.22      
12 B2 418 413 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 4025.3 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 3983.4 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 SVWN/6-311G**
ABC
0.10369 0.06348 0.03937

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.667 0.416
C2 0.000 -0.667 0.416
F3 0.000 1.324 1.559
F4 0.000 -1.324 1.559
Cl5 0.000 1.641 -0.972
Cl6 0.000 -1.641 -0.972

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33401.31872.29571.69532.6930
C21.33402.29571.31872.69301.6953
F31.31872.29572.64712.55103.8981
F42.29571.31872.64713.89812.5510
Cl51.69532.69302.55103.89813.2820
Cl62.69301.69533.89812.55103.2820

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 119.859 C1 C2 Cl6 125.066
C2 C1 F3 119.859 C2 C1 Cl5 125.066
F3 C1 Cl5 115.075 F4 C2 Cl6 115.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.076      
2 C 0.076      
3 F -0.123      
4 F -0.123      
5 Cl 0.046      
6 Cl 0.046      


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 -0.728 0.728
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.069 0.000 0.000
y 0.000 -46.361 0.000
z 0.000 0.000 -45.909
Traceless
 xyz
x 0.065 0.000 0.000
y 0.000 -0.371 0.000
z 0.000 0.000 0.306
Polar
3z2-r20.612
x2-y20.291
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.007 0.000 0.000
y 0.000 8.644 0.000
z 0.000 0.000 6.994


<r2> (average value of r2) Å2
<r2> 235.181
(<r2>)1/2 15.336