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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: HSEh1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-1916.291975
Energy at 298.15K-1916.292071
HF Energy-1916.291975
Nuclear repulsion energy493.328385
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 HSEh1PBE/6-31+G**
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 1655 1581 0.00      
2 Ag 466 445 0.00      
3 Ag 246 235 0.00      
4 Au 99 94 0.00      
5 B1u 803 766 75.95      
6 B1u 326 311 0.11      
7 B2g 547 522 0.00      
8 B2u 935 893 221.02      
9 B2u 183 174 0.88      
10 B3g 1017 971 0.00      
11 B3g 354 338 0.00      
12 B3u 300 287 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 3464.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3308.2 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 HSEh1PBE/6-31+G**
ABC
0.05735 0.04633 0.02563

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.673
C2 0.000 0.000 -0.673
Cl3 0.000 1.450 1.589
Cl4 0.000 -1.450 1.589
Cl5 0.000 -1.450 -1.589
Cl6 0.000 1.450 -1.589

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.34591.71461.71462.68632.6863
C21.34592.68632.68631.71461.7146
Cl31.71462.68632.89924.30123.1773
Cl41.71462.68632.89923.17734.3012
Cl52.68631.71464.30123.17732.8992
Cl62.68631.71463.17734.30122.8992

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.280 C1 C2 Cl6 122.280
C2 C1 Cl3 122.280 C2 C1 Cl4 122.280
Cl3 C1 Cl4 115.440 Cl5 C2 Cl6 115.440
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.464      
2 C -0.464      
3 Cl 0.232      
4 Cl 0.232      
5 Cl 0.232      
6 Cl 0.232      


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 -61.719 0.000 0.000
y 0.000 -58.841 0.000
z 0.000 0.000 -60.718
Traceless
 xyz
x -1.939 0.000 0.000
y 0.000 2.377 0.000
z 0.000 0.000 -0.438
Polar
3z2-r2-0.876
x2-y2-2.878
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.917 0.000 0.000
y 0.000 12.207 0.000
z 0.000 0.000 13.178


<r2> (average value of r2) Å2
<r2> 357.680
(<r2>)1/2 18.912