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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: HF/CEP-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 HF/CEP-31G*
 hartrees
Energy at 0K-69.659716
Energy at 298.15K-69.659949
Nuclear repulsion energy108.413665
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/CEP-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 1834 1647 0.00      
2 Ag 484 434 0.00      
3 Ag 254 228 0.00      
4 Au 107 96 0.00      
5 B1u 839 754 93.48      
6 B1u 335 301 0.06      
7 B2g 577 518 0.00      
8 B2u 1008 905 197.73      
9 B2u 190 170 1.06      
10 B3g 1106 993 0.00      
11 B3g 368 330 0.00      
12 B3u 318 286 0.80      

Unscaled Zero Point Vibrational Energy (zpe) 3710.1 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 3331.6 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 HF/CEP-31G*
ABC
0.05687 0.04538 0.02524

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.674
C2 0.000 0.000 -0.674
Cl3 0.000 1.456 1.606
Cl4 0.000 -1.456 1.606
Cl5 0.000 -1.456 -1.606
Cl6 0.000 1.456 -1.606

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.34741.72851.72852.70452.7045
C21.34742.70452.70451.72851.7285
Cl31.72852.70452.91154.33453.2112
Cl41.72852.70452.91153.21124.3345
Cl52.70451.72854.33453.21122.9115
Cl62.70451.72853.21124.33452.9115

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.625 C1 C2 Cl6 122.625
C2 C1 Cl3 122.625 C2 C1 Cl4 122.625
Cl3 C1 Cl4 114.749 Cl5 C2 Cl6 114.749
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.006      
2 C -0.006      
3 Cl 0.003      
4 Cl 0.003      
5 Cl 0.003      
6 Cl 0.003      


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 -59.307 0.000 0.000
y 0.000 -56.865 0.000
z 0.000 0.000 -58.980
Traceless
 xyz
x -1.384 0.000 0.000
y 0.000 2.279 0.000
z 0.000 0.000 -0.895
Polar
3z2-r2-1.789
x2-y2-2.442
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.719 0.000 0.000
y 0.000 10.951 0.000
z 0.000 0.000 11.620


<r2> (average value of r2) Å2
<r2> 171.615
(<r2>)1/2 13.100