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

using model chemistry: HF/TZVP

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/TZVP
 hartrees
Energy at 0K-1193.659141
Energy at 298.15K-1193.660026
HF Energy-1193.659141
Nuclear repulsion energy354.615949
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/TZVP
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 1958 1779 20.49      
2 A1 1294 1175 369.87      
3 A1 606 551 0.50      
4 A1 366 333 3.92      
5 A1 185 168 1.50      
6 A2 671 610 0.00      
7 A2 166 151 0.00      
8 B1 390 354 1.42      
9 B2 1346 1223 53.49      
10 B2 1050 954 223.57      
11 B2 470 427 0.08      
12 B2 453 411 0.70      

Unscaled Zero Point Vibrational Energy (zpe) 4478.0 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 4068.7 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/TZVP
ABC
0.10502 0.06297 0.03936

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.653 0.419
C2 0.000 -0.653 0.419
F3 0.000 1.312 1.547
F4 0.000 -1.312 1.547
Cl5 0.000 1.657 -0.967
Cl6 0.000 -1.657 -0.967

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.30681.30632.26611.71122.6943
C21.30682.26611.30632.69431.7112
F31.30632.26612.62392.53753.8905
F42.26611.30632.62393.89052.5375
Cl51.71122.69432.53753.89053.3145
Cl62.69431.71123.89052.53753.3145

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 120.276 C1 C2 Cl6 125.920
C2 C1 F3 120.276 C2 C1 Cl5 125.920
F3 C1 Cl5 113.804 F4 C2 Cl6 113.804
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.225      
2 C 0.225      
3 F -0.181      
4 F -0.181      
5 Cl -0.044      
6 Cl -0.044      


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 -1.030 1.030
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.458 0.000 0.000
y 0.000 -46.775 0.000
z 0.000 0.000 -47.460
Traceless
 xyz
x 1.659 0.000 0.000
y 0.000 -0.315 0.000
z 0.000 0.000 -1.344
Polar
3z2-r2-2.688
x2-y21.316
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.725 0.000 0.000
y 0.000 8.241 0.000
z 0.000 0.000 6.311


<r2> (average value of r2) Å2
<r2> 235.536
(<r2>)1/2 15.347