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

using model chemistry: HF/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 HF/6-311G**
 hartrees
Energy at 0K-1193.624511
Energy at 298.15K-1193.625399
HF Energy-1193.624511
Nuclear repulsion energy355.047518
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/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 1964 1784 19.97      
2 A1 1294 1175 380.51      
3 A1 610 554 0.37      
4 A1 364 330 3.88      
5 A1 186 169 1.71      
6 A2 665 604 0.00      
7 A2 167 152 0.00      
8 B1 394 358 2.12      
9 B2 1342 1219 46.37      
10 B2 1049 953 243.94      
11 B2 471 428 0.23      
12 B2 453 411 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 4479.1 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 4069.3 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/6-311G**
ABC
0.10554 0.06300 0.03945

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.655 0.414
C2 0.000 -0.655 0.414
F3 0.000 1.312 1.545
F4 0.000 -1.312 1.545
Cl5 0.000 1.657 -0.964
Cl6 0.000 -1.657 -0.964

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.30931.30772.26821.70362.6908
C21.30932.26821.30772.69081.7036
F31.30772.26822.62332.53213.8863
F42.26821.30772.62333.88632.5321
Cl51.70362.69082.53213.88633.3133
Cl62.69081.70363.88632.53213.3133

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 120.158 C1 C2 Cl6 126.025
C2 C1 F3 120.158 C2 C1 Cl5 126.025
F3 C1 Cl5 113.817 F4 C2 Cl6 113.817
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.258      
2 C 0.258      
3 F -0.241      
4 F -0.241      
5 Cl -0.017      
6 Cl -0.017      


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 -0.974 0.974
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.876 0.000 0.000
y 0.000 -47.225 0.000
z 0.000 0.000 -47.417
Traceless
 xyz
x 1.445 0.000 0.000
y 0.000 -0.578 0.000
z 0.000 0.000 -0.867
Polar
3z2-r2-1.734
x2-y21.349
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.842 0.000 0.000
y 0.000 8.001 0.000
z 0.000 0.000 6.016


<r2> (average value of r2) Å2
<r2> 235.267
(<r2>)1/2 15.338