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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: BLYP/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 BLYP/6-311G**
 hartrees
Energy at 0K-1916.996624
Energy at 298.15K-1916.996449
Nuclear repulsion energy484.669354
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/6-311G**
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 1539 1533 0.00      
2 Ag 420 419 0.00      
3 Ag 235 234 0.00      
4 Au 90 90 0.00      
5 B1u 722 720 80.11      
6 B1u 306 305 0.57      
7 B2g 501 499 0.00      
8 B2u 808 805 253.41      
9 B2u 175 174 0.98      
10 B3g 890 887 0.00      
11 B3g 326 325 0.00      
12 B3u 281 280 1.83      

Unscaled Zero Point Vibrational Energy (zpe) 3147.2 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 3135.0 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/6-311G**
ABC
0.05548 0.04463 0.02473

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.677
C2 0.000 0.000 -0.677
Cl3 0.000 1.474 1.619
Cl4 0.000 -1.474 1.619
Cl5 0.000 -1.474 -1.619
Cl6 0.000 1.474 -1.619

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.35401.74931.74932.72862.7286
C21.35402.72862.72861.74931.7493
Cl31.74932.72862.94784.37923.2385
Cl41.74932.72862.94783.23854.3792
Cl52.72861.74934.37923.23852.9478
Cl62.72861.74933.23854.37922.9478

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.591 C1 C2 Cl6 122.591
C2 C1 Cl3 122.591 C2 C1 Cl4 122.591
Cl3 C1 Cl4 114.818 Cl5 C2 Cl6 114.818
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.133      
2 C -0.133      
3 Cl 0.067      
4 Cl 0.067      
5 Cl 0.067      
6 Cl 0.067      


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 -63.010 0.000 0.000
y 0.000 -59.702 0.000
z 0.000 0.000 -61.700
Traceless
 xyz
x -2.308 0.000 0.000
y 0.000 2.652 0.000
z 0.000 0.000 -0.344
Polar
3z2-r2-0.688
x2-y2-3.307
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.926 0.000 0.000
y 0.000 12.836 0.000
z 0.000 0.000 13.038


<r2> (average value of r2) Å2
<r2> 369.908
(<r2>)1/2 19.233