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

using model chemistry: BLYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-1182.203988
Energy at 298.15K-1182.203769
HF Energy-1182.203988
Nuclear repulsion energy334.947672
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 BLYP/STO-3G
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 1682 1556 11.98      
2 A1 1186 1097 136.89      
3 A1 530 491 11.44      
4 A1 288 266 0.31      
5 A1 149 138 1.09      
6 A2 377 349 0.00      
7 A2 123 114 0.00      
8 B1 319 295 0.46      
9 B2 1325 1226 5.22      
10 B2 891 824 105.10      
11 B2 380 352 0.38      
12 B2 371 344 1.67      

Unscaled Zero Point Vibrational Energy (zpe) 3810.5 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 3525.5 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 BLYP/STO-3G
ABC
0.08946 0.05897 0.03554

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.694 0.503
C2 0.000 -0.694 0.503
F3 0.000 1.436 1.658
F4 0.000 -1.436 1.658
Cl5 0.000 1.674 -1.055
Cl6 0.000 -1.674 -1.055

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.38821.37242.42261.84122.8351
C21.38822.42261.37242.83511.8412
F31.37242.42262.87112.72414.1272
F42.42261.37242.87114.12722.7241
Cl51.84122.83512.72414.12723.3483
Cl62.83511.84124.12722.72413.3483

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 122.701 C1 C2 Cl6 122.159
C2 C1 F3 122.701 C2 C1 Cl5 122.159
F3 C1 Cl5 115.140 F4 C2 Cl6 115.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.080      
2 C 0.080      
3 F 0.013      
4 F 0.013      
5 Cl -0.093      
6 Cl -0.093      


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 2.408 2.408
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.344 0.000 0.000
y 0.000 -43.372 0.000
z 0.000 0.000 -41.157
Traceless
 xyz
x 0.921 0.000 0.000
y 0.000 -2.122 0.000
z 0.000 0.000 1.201
Polar
3z2-r22.403
x2-y22.028
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.572 0.000 0.000
y 0.000 5.585 0.000
z 0.000 0.000 4.932


<r2> (average value of r2) Å2
<r2> 254.777
(<r2>)1/2 15.962