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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: HF/6-311G*

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/6-311G*
 hartrees
Energy at 0K-1913.714286
Energy at 298.15K-1913.714625
Nuclear repulsion energy493.849394
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/6-311G*
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 1811 1638 0.00      
2 Ag 482 436 0.00      
3 Ag 264 239 0.00      
4 Au 109 99 0.00      
5 B1u 838 758 87.30      
6 B1u 344 312 0.38      
7 B2g 630 570 0.00      
8 B2u 985 891 189.76      
9 B2u 198 179 1.04      
10 B3g 1096 991 0.00      
11 B3g 376 340 0.00      
12 B3u 329 298 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 3730.9 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 3374.2 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/6-311G*
ABC
0.05777 0.04620 0.02567

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

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 1.444 1.592
Cl4 0.000 -1.444 1.592
Cl5 0.000 -1.444 -1.592
Cl6 0.000 1.444 -1.592

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.31991.71891.71892.67522.6752
C21.31992.67522.67521.71891.7189
Cl31.71892.67522.88874.29893.1837
Cl41.71892.67522.88873.18374.2989
Cl52.67521.71894.29893.18372.8887
Cl62.67521.71893.18374.29892.8887

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.830 C1 C2 Cl6 122.830
C2 C1 Cl3 122.830 C2 C1 Cl4 122.830
Cl3 C1 Cl4 114.340 Cl5 C2 Cl6 114.340
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.076 0.100   0.050
2 C -0.076 0.100   0.050
3 Cl 0.038 -0.050   -0.025
4 Cl 0.038 -0.050   -0.025
5 Cl 0.038 -0.050   -0.025
6 Cl 0.038 -0.050   -0.025


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 0.000 0.000 0.000 0.000


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -63.017 0.000 0.000
y 0.000 -60.502 0.000
z 0.000 0.000 -62.416
Traceless
 xyz
x -1.558 0.000 0.000
y 0.000 2.215 0.000
z 0.000 0.000 -0.656
Polar
3z2-r2-1.312
x2-y2-2.515
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.737 0.000 0.000
y 0.000 10.821 0.000
z 0.000 0.000 11.763


<r2> (average value of r2) Å2
<r2> 358.106
(<r2>)1/2 18.924