return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: HF/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-69.667397
Energy at 298.15K-69.667676
Nuclear repulsion energy108.734524
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/CEP-121G*
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 1791 1618 0.00      
2 Ag 482 435 0.00      
3 Ag 255 231 0.00      
4 Au 108 98 0.00      
5 B1u 841 760 87.54      
6 B1u 335 303 0.01      
7 B2g 600 542 0.00      
8 B2u 1001 904 188.52      
9 B2u 192 173 1.05      
10 B3g 1108 1001 0.00      
11 B3g 372 336 0.00      
12 B3u 323 291 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 3703.3 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 3345.6 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/CEP-121G*
ABC
0.05706 0.04572 0.02538

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.664
C2 0.000 0.000 -0.664
Cl3 0.000 1.453 1.600
Cl4 0.000 -1.453 1.600
Cl5 0.000 -1.453 -1.600
Cl6 0.000 1.453 -1.600

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.32791.72871.72872.69032.6903
C21.32792.69032.69031.72871.7287
Cl31.72872.69032.90664.32313.2001
Cl41.72872.69032.90663.20014.3231
Cl52.69031.72874.32313.20012.9066
Cl62.69031.72873.20014.32312.9066

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.786 C1 C2 Cl6 122.786
C2 C1 Cl3 122.786 C2 C1 Cl4 122.786
Cl3 C1 Cl4 114.428 Cl5 C2 Cl6 114.428
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.062      
2 C 0.062      
3 Cl -0.031      
4 Cl -0.031      
5 Cl -0.031      
6 Cl -0.031      


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 -59.351 0.000 0.000
y 0.000 -56.851 0.000
z 0.000 0.000 -58.804
Traceless
 xyz
x -1.523 0.000 0.000
y 0.000 2.226 0.000
z 0.000 0.000 -0.703
Polar
3z2-r2-1.406
x2-y2-2.499
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.815 0.000 0.000
y 0.000 11.127 0.000
z 0.000 0.000 12.150


<r2> (average value of r2) Å2
<r2> 170.784
(<r2>)1/2 13.068