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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: wB97X-D/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-1916.980900
Energy at 298.15K-1916.981008
HF Energy-1916.980900
Nuclear repulsion energy491.365907
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 wB97X-D/TZVP
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 1673 1598 0.00      
2 Ag 456 435 0.00      
3 Ag 246 235 0.00      
4 Au 101 97 0.00      
5 B1u 787 752 80.05      
6 B1u 321 307 0.10      
7 B2g 564 538 0.00      
8 B2u 911 870 207.61      
9 B2u 187 179 0.96      
10 B3g 1002 957 0.00      
11 B3g 350 335 0.00      
12 B3u 302 289 0.66      

Unscaled Zero Point Vibrational Energy (zpe) 3450.7 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 3295.4 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 wB97X-D/TZVP
ABC
0.05687 0.04599 0.02543

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.700
C2 0.000 0.000 -0.700
Cl3 0.000 1.365 1.495
Cl4 0.000 -1.365 1.495
Cl5 0.000 -1.365 -1.495
Cl6 0.000 1.365 -1.495

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.39931.57941.57942.58402.5840
C21.39932.58402.58401.57941.5794
Cl31.57942.58402.72944.04782.9891
Cl41.57942.58402.72942.98914.0478
Cl52.58401.57944.04782.98912.7294
Cl62.58401.57942.98914.04782.7294

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.220 C1 C2 Cl6 120.220
C2 C1 Cl3 120.220 C2 C1 Cl4 120.220
Cl3 C1 Cl4 119.561 Cl5 C2 Cl6 119.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.038      
2 C -0.038      
3 Cl 0.019      
4 Cl 0.019      
5 Cl 0.019      
6 Cl 0.019      


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 -61.344 0.000 0.000
y 0.000 -58.618 0.000
z 0.000 0.000 -60.680
Traceless
 xyz
x -1.694 0.000 0.000
y 0.000 2.394 0.000
z 0.000 0.000 -0.699
Polar
3z2-r2-1.398
x2-y2-2.725
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.268 0.000 0.000
y 0.000 11.720 0.000
z 0.000 0.000 12.151


<r2> (average value of r2) Å2
<r2> 360.039
(<r2>)1/2 18.975