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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: MP2/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 MP2/CEP-121G
 hartrees
Energy at 0K-69.890389
Energy at 298.15K-69.890156
HF Energy-69.528696
Nuclear repulsion energy103.981903
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/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 1562 1525 0.00      
2 Ag 402 393 0.00      
3 Ag 225 219 0.00      
4 Au 89 87 0.00      
5 B1u 712 695 44.08      
6 B1u 299 292 0.00      
7 B2g 461 449 0.00      
8 B2u 848 828 131.79      
9 B2u 167 163 1.08      
10 B3g 938 916 0.00      
11 B3g 325 317 0.00      
12 B3u 277 271 1.57      

Unscaled Zero Point Vibrational Energy (zpe) 3152.6 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 3076.9 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/CEP-121G
ABC
0.05189 0.04201 0.02322

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.686
C2 0.000 0.000 -0.686
Cl3 0.000 1.524 1.670
Cl4 0.000 -1.524 1.670
Cl5 0.000 -1.524 -1.670
Cl6 0.000 1.524 -1.670

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.37231.81381.81382.80592.8059
C21.37232.80592.80591.81381.8138
Cl31.81382.80593.04794.52133.3395
Cl41.81382.80593.04793.33954.5213
Cl52.80591.81384.52133.33953.0479
Cl62.80591.81383.33954.52133.0479

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.839 C1 C2 Cl6 122.839
C2 C1 Cl3 122.839 C2 C1 Cl4 122.839
Cl3 C1 Cl4 114.322 Cl5 C2 Cl6 114.322
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability