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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: MP2=FULL/cc-pV(T+d)Z

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=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-1915.308973
Energy at 298.15K 
Nuclear repulsion energy497.024055
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=FULL/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/cc-pV(T+d)Z
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pV(T+d)Z

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.672
C2 0.000 0.000 -0.672
Cl3 0.000 1.442 1.573
Cl4 0.000 -1.442 1.573
Cl5 0.000 -1.442 -1.573
Cl6 0.000 1.442 -1.573

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.34431.70021.70022.66842.6684
C21.34432.66842.66841.70021.7002
Cl31.70022.66842.88344.26793.1466
Cl41.70022.66842.88343.14664.2679
Cl52.66841.70024.26793.14662.8834
Cl62.66841.70023.14664.26792.8834

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.007 C1 C2 Cl6 122.007
C2 C1 Cl3 122.007 C2 C1 Cl4 122.007
Cl3 C1 Cl4 115.986 Cl5 C2 Cl6 115.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability