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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

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 D2H 1Ag
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-1895.735443
Energy at 298.15K-1895.734809
Nuclear repulsion energy470.265717
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 Ag 1627 1506 0.00      
2 Ag 430 398 0.00      
3 Ag 207 192 0.00      
4 Au 91 84 0.00      
5 B1u 759 702 74.56      
6 B1u 279 258 1.82      
7 B2g 430 398 0.00      
8 B2u 934 864 168.90      
9 B2u 150 139 1.54      
10 B3g 1017 941 0.00      
11 B3g 323 299 0.00      
12 B3u 264 244 1.85      

Unscaled Zero Point Vibrational Energy (zpe) 3255.6 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 3012.1 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
0.05116 0.04293 0.02334

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.688
C2 0.000 0.000 -0.688
Cl3 0.000 1.535 1.651
Cl4 0.000 -1.535 1.651
Cl5 0.000 -1.535 -1.651
Cl6 0.000 1.535 -1.651

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.37681.81181.81182.79812.7981
C21.37682.79812.79811.81181.8118
Cl31.81182.79813.06984.50873.3022
Cl41.81182.79813.06983.30224.5087
Cl52.79811.81184.50873.30223.0698
Cl62.79811.81183.30224.50873.0698

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.097 C1 C2 Cl6 122.097
C2 C1 Cl3 122.097 C2 C1 Cl4 122.097
Cl3 C1 Cl4 115.807 Cl5 C2 Cl6 115.807
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 0.040      
2 C 0.040      
3 Cl -0.020      
4 Cl -0.020      
5 Cl -0.020      
6 Cl -0.020      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -56.721 0.000 0.000
y 0.000 -58.518 0.000
z 0.000 0.000 -58.914
Traceless
 xyz
x 1.996 0.000 0.000
y 0.000 -0.701 0.000
z 0.000 0.000 -1.295
Polar
3z2-r2-2.590
x2-y21.798
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.682 0.000 0.000
y 0.000 7.874 0.000
z 0.000 0.000 7.400


<r2> (average value of r2) Å2
<r2> 387.520
(<r2>)1/2 19.686