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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: BLYP/6-31G

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/6-31G
 hartrees
Energy at 0K-1916.756343
Energy at 298.15K-1916.755988
Nuclear repulsion energy471.492358
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/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 Ag 1596 1583 0.00      
2 Ag 391 388 0.00      
3 Ag 220 218 0.00      
4 Au 88 87 0.00      
5 B1u 681 675 75.19      
6 B1u 285 283 0.00      
7 B2g 503 499 0.00      
8 B2u 775 769 226.39      
9 B2u 166 165 1.54      
10 B3g 855 849 0.00      
11 B3g 315 313 0.00      
12 B3u 269 267 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 3071.0 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 3047.6 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/6-31G
ABC
0.05217 0.04252 0.02343

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.675
C2 0.000 0.000 -0.675
Cl3 0.000 1.520 1.660
Cl4 0.000 -1.520 1.660
Cl5 0.000 -1.520 -1.660
Cl6 0.000 1.520 -1.660

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.34911.81151.81152.78592.7859
C21.34912.78592.78591.81151.8115
Cl31.81152.78593.03974.50163.3204
Cl41.81152.78593.03973.32044.5016
Cl52.78591.81154.50163.32043.0397
Cl62.78591.81153.32044.50163.0397

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.963 C1 C2 Cl6 122.963
C2 C1 Cl3 122.963 C2 C1 Cl4 122.963
Cl3 C1 Cl4 114.073 Cl5 C2 Cl6 114.073
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.336      
2 C -0.336      
3 Cl 0.168      
4 Cl 0.168      
5 Cl 0.168      
6 Cl 0.168      


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 -61.791 0.000 0.000
y 0.000 -60.290 0.000
z 0.000 0.000 -61.311
Traceless
 xyz
x -0.991 0.000 0.000
y 0.000 1.261 0.000
z 0.000 0.000 -0.270
Polar
3z2-r2-0.540
x2-y2-1.501
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 388.143
(<r2>)1/2 19.701