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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: HF/STO-3G

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/STO-3G
 hartrees
Energy at 0K-1893.055808
Energy at 298.15K-1893.055784
Nuclear repulsion energy482.594515
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/STO-3G
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 1972 1610 0.00      
2 Ag 503 411 0.00      
3 Ag 239 195 0.00      
4 Au 114 93 0.00      
5 B1u 899 734 74.73      
6 B1u 321 262 4.00      
7 B2g 597 487 0.00      
8 B2u 1122 916 120.01      
9 B2u 176 144 2.27      
10 B3g 1229 1004 0.00      
11 B3g 380 310 0.00      
12 B3u 322 263 8.66      

Unscaled Zero Point Vibrational Energy (zpe) 3935.9 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 3213.7 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/STO-3G
ABC
0.05409 0.04503 0.02457

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.663
C2 0.000 0.000 -0.663
Cl3 0.000 1.493 1.613
Cl4 0.000 -1.493 1.613
Cl5 0.000 -1.493 -1.613
Cl6 0.000 1.493 -1.613

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.32641.76911.76912.72182.7218
C21.32642.72182.72181.76911.7691
Cl31.76912.72182.98554.39513.2255
Cl41.76912.72182.98553.22554.3951
Cl52.72181.76914.39513.22552.9855
Cl62.72181.76913.22554.39512.9855

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.460 C1 C2 Cl6 122.460
C2 C1 Cl3 122.460 C2 C1 Cl4 122.460
Cl3 C1 Cl4 115.081 Cl5 C2 Cl6 115.081
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.082      
2 C 0.082      
3 Cl -0.041      
4 Cl -0.041      
5 Cl -0.041      
6 Cl -0.041      


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 -56.637 0.000 0.000
y 0.000 -61.074 0.000
z 0.000 0.000 -60.875
Traceless
 xyz
x 4.338 0.000 0.000
y 0.000 -2.318 0.000
z 0.000 0.000 -2.020
Polar
3z2-r2-4.039
x2-y24.437
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.566 0.000 0.000
y 0.000 6.547 0.000
z 0.000 0.000 6.646


<r2> (average value of r2) Å2
<r2> 370.845
(<r2>)1/2 19.257