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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: BLYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-1916.865984
Energy at 298.15K-1916.865785
Nuclear repulsion energy484.128173
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/6-31+G**
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 1542 1533 0.00      
2 Ag 423 421 0.00      
3 Ag 232 231 0.00      
4 Au 90 89 0.00      
5 B1u 727 723 77.55      
6 B1u 305 303 0.14      
7 B2g 491 488 0.00      
8 B2u 821 817 241.39      
9 B2u 173 172 0.90      
10 B3g 903 898 0.00      
11 B3g 327 326 0.00      
12 B3u 279 277 0.81      

Unscaled Zero Point Vibrational Energy (zpe) 3155.6 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 3138.8 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/6-31+G**
ABC
0.05529 0.04458 0.02468

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.680
C2 0.000 0.000 -0.680
Cl3 0.000 1.476 1.620
Cl4 0.000 -1.476 1.620
Cl5 0.000 -1.476 -1.620
Cl6 0.000 1.476 -1.620

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.36081.75001.75002.73342.7334
C21.36082.73342.73341.75001.7500
Cl31.75002.73342.95294.38363.2397
Cl41.75002.73342.95293.23974.3836
Cl52.73341.75004.38363.23972.9529
Cl62.73341.75003.23974.38362.9529

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.468 C1 C2 Cl6 122.468
C2 C1 Cl3 122.468 C2 C1 Cl4 122.468
Cl3 C1 Cl4 115.064 Cl5 C2 Cl6 115.064
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.305      
2 C -0.305      
3 Cl 0.153      
4 Cl 0.153      
5 Cl 0.153      
6 Cl 0.153      


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 -62.266 0.000 0.000
y 0.000 -59.483 0.000
z 0.000 0.000 -61.422
Traceless
 xyz
x -1.814 0.000 0.000
y 0.000 2.361 0.000
z 0.000 0.000 -0.547
Polar
3z2-r2-1.095
x2-y2-2.783
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> 370.355
(<r2>)1/2 19.245