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

using model chemistry: HF/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/CEP-31G*
 hartrees
Energy at 0K-88.009909
Energy at 298.15K-88.010675
HF Energy-88.009909
Nuclear repulsion energy120.865101
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 HF/CEP-31G*
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 1986 1784 20.41      
2 A1 1309 1176 386.64      
3 A1 613 550 0.39      
4 A1 355 319 3.40      
5 A1 178 160 1.63      
6 A2 607 545 0.00      
7 A2 163 146 0.00      
8 B1 379 340 1.20      
9 B2 1355 1217 51.82      
10 B2 1047 940 240.32      
11 B2 461 414 0.48      
12 B2 444 399 0.77      

Unscaled Zero Point Vibrational Energy (zpe) 4448.5 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 3994.7 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 HF/CEP-31G*
ABC
0.10381 0.06151 0.03863

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.669 0.416
C2 0.000 -0.669 0.416
F3 0.000 1.329 1.558
F4 0.000 -1.329 1.558
Cl5 0.000 1.675 -0.972
Cl6 0.000 -1.675 -0.972

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33751.31872.30071.71432.7239
C21.33752.30071.31872.72391.7143
F31.31872.30072.65732.55313.9269
F42.30071.31872.65733.92692.5531
Cl51.71432.72392.55313.92693.3502
Cl62.72391.71433.92692.55313.3502

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 120.029 C1 C2 Cl6 125.946
C2 C1 F3 120.029 C2 C1 Cl5 125.946
F3 C1 Cl5 114.025 F4 C2 Cl6 114.025
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.200      
2 C 0.200      
3 F -0.168      
4 F -0.168      
5 Cl -0.032      
6 Cl -0.032      


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 -1.032 1.032
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -44.178 0.000 0.000
y 0.000 -45.432 0.000
z 0.000 0.000 -45.837
Traceless
 xyz
x 1.457 0.000 0.000
y 0.000 -0.425 0.000
z 0.000 0.000 -1.032
Polar
3z2-r2-2.065
x2-y21.255
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.996 0.000 0.000
y 0.000 8.108 0.000
z 0.000 0.000 6.188


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