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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: HF/SDD

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/SDD
 hartrees
Energy at 0K-1913.432109
Energy at 298.15K-1913.432187
Nuclear repulsion energy480.183218
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/SDD
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 1652 0.00      
2 Ag 433 390 0.00      
3 Ag 243 219 0.00      
4 Au 104 94 0.00      
5 B1u 764 688 71.32      
6 B1u 321 289 0.28      
7 B2g 593 534 0.00      
8 B2u 903 813 135.31      
9 B2u 182 164 2.07      
10 B3g 1004 904 0.00      
11 B3g 359 323 0.00      
12 B3u 310 279 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 3525.4 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 3174.3 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/SDD
ABC
0.05431 0.04394 0.02429

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.660
C2 0.000 0.000 -0.660
Cl3 0.000 1.490 1.633
Cl4 0.000 -1.490 1.633
Cl5 0.000 -1.490 -1.633
Cl6 0.000 1.490 -1.633

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.31971.77951.77952.73462.7346
C21.31972.73462.73461.77951.7795
Cl31.77952.73462.97924.42133.2669
Cl41.77952.73462.97923.26694.4213
Cl52.73461.77954.42133.26692.9792
Cl62.73461.77953.26694.42132.9792

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 123.168 C1 C2 Cl6 123.168
C2 C1 Cl3 123.168 C2 C1 Cl4 123.168
Cl3 C1 Cl4 113.664 Cl5 C2 Cl6 113.664
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.074      
2 C -0.074      
3 Cl 0.037      
4 Cl 0.037      
5 Cl 0.037      
6 Cl 0.037      


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 -62.547 0.000 0.000
y 0.000 -63.013 0.000
z 0.000 0.000 -64.095
Traceless
 xyz
x 1.007 0.000 0.000
y 0.000 0.308 0.000
z 0.000 0.000 -1.315
Polar
3z2-r2-2.630
x2-y20.466
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.606 0.000 0.000
y 0.000 10.512 0.000
z 0.000 0.000 10.375


<r2> (average value of r2) Å2
<r2> 377.031
(<r2>)1/2 19.417