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

using model chemistry: HSEh1PBE/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/6-31G**
 hartrees
Energy at 0K-1195.683515
Energy at 298.15K-1195.684085
HF Energy-1195.683515
Nuclear repulsion energy352.404426
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/6-31G**
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 1806 1724 14.65      
2 A1 1221 1165 331.46      
3 A1 581 555 1.68      
4 A1 333 317 2.41      
5 A1 169 161 1.29      
6 A2 542 517 0.00      
7 A2 150 143 0.00      
8 B1 354 338 0.64      
9 B2 1270 1212 27.31      
10 B2 981 937 180.80      
11 B2 438 418 0.10      
12 B2 422 403 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 4133.6 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 3944.7 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 HSEh1PBE/6-31G**
ABC
0.10323 0.06254 0.03894

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.667 0.412
C2 0.000 -0.667 0.412
F3 0.000 1.323 1.564
F4 0.000 -1.323 1.564
Cl5 0.000 1.659 -0.973
Cl6 0.000 -1.659 -0.973

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33371.32602.29941.70382.7068
C21.33372.29941.32602.70681.7038
F31.32602.29942.64592.55983.9152
F42.29941.32602.64593.91522.5598
Cl51.70382.70682.55983.91523.3171
Cl62.70681.70383.91522.55983.3171

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 119.657 C1 C2 Cl6 125.595
C2 C1 F3 119.657 C2 C1 Cl5 125.595
F3 C1 Cl5 114.748 F4 C2 Cl6 114.748
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.153      
2 C 0.153      
3 F -0.231      
4 F -0.231      
5 Cl 0.078      
6 Cl 0.078      


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 -0.596 0.596
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -44.878 0.000 0.000
y 0.000 -45.195 0.000
z 0.000 0.000 -45.181
Traceless
 xyz
x 0.310 0.000 0.000
y 0.000 -0.166 0.000
z 0.000 0.000 -0.144
Polar
3z2-r2-0.289
x2-y20.317
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.089 0.000 0.000
y 0.000 8.368 0.000
z 0.000 0.000 6.470


<r2> (average value of r2) Å2
<r2> 236.824
(<r2>)1/2 15.389