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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-1914.388734
Energy at 298.15K-1914.388849
HF Energy-1913.602561
Nuclear repulsion energy492.712166
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 MP2/6-31G**
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 1634 1530 0.00      
2 Ag 467 438 0.00      
3 Ag 249 233 0.00      
4 Au 100 94 0.00      
5 B1u 812 760 61.45      
6 B1u 331 310 0.02      
7 B2g 530 497 0.00      
8 B2u 959 898 185.38      
9 B2u 186 174 0.83      
10 B3g 1048 981 0.00      
11 B3g 357 334 0.00      
12 B3u 301 282 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 3486.6 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 3265.2 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 MP2/6-31G**
ABC
0.05726 0.04616 0.02556

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.676
C2 0.000 0.000 -0.676
Cl3 0.000 1.451 1.591
Cl4 0.000 -1.451 1.591
Cl5 0.000 -1.451 -1.591
Cl6 0.000 1.451 -1.591

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.35231.71531.71532.69182.6918
C21.35232.69182.69181.71531.7153
Cl31.71532.69182.90154.30673.1826
Cl41.71532.69182.90153.18264.3067
Cl52.69181.71534.30673.18262.9015
Cl62.69181.71533.18264.30672.9015

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.245 C1 C2 Cl6 122.245
C2 C1 Cl3 122.245 C2 C1 Cl4 122.245
Cl3 C1 Cl4 115.510 Cl5 C2 Cl6 115.510
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability