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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-1914.429876
Energy at 298.15K 
HF Energy-1913.603111
Nuclear repulsion energy492.048759
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
0.05717 0.04600 0.02549

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.701
C2 0.000 0.000 -0.701
Cl3 0.000 1.364 1.497
Cl4 0.000 -1.364 1.497
Cl5 0.000 -1.364 -1.497
Cl6 0.000 1.364 -1.497

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.40151.57931.57932.58642.5864
C21.40152.58642.58641.57931.5793
Cl31.57932.58642.72834.05002.9932
Cl41.57932.58642.72832.99324.0500
Cl52.58641.57934.05002.99322.7283
Cl62.58641.57932.99324.05002.7283

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.259 C1 C2 Cl6 120.259
C2 C1 Cl3 120.259 C2 C1 Cl4 120.259
Cl3 C1 Cl4 119.483 Cl5 C2 Cl6 119.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability