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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-134.746955
Energy at 298.15K-134.746666
HF Energy-134.406144
Nuclear repulsion energy137.944482
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/LANL2DZ
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 1473 1418 0.00      
2 Ag 385 371 0.00      
3 Ag 220 212 0.00      
4 Au 97 93 0.00      
5 B1u 684 659 52.81      
6 B1u 295 284 0.09      
7 B2g 516 497 0.00      
8 B2u 811 781 122.18      
9 B2u 162 156 1.35      
10 B3g 922 888 0.00      
11 B3g 321 309 0.00      
12 B3u 283 272 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 3083.4 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2969.6 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 MP2/LANL2DZ
ABC
0.05172 0.04147 0.02301

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.697
C2 0.000 0.000 -0.697
Cl3 0.000 1.526 1.680
Cl4 0.000 -1.526 1.680
Cl5 0.000 -1.526 -1.680
Cl6 0.000 1.526 -1.680

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.39301.81601.81602.82472.8247
C21.39302.82472.82471.81601.8160
Cl31.81602.82473.05294.54023.3605
Cl41.81602.82473.05293.36054.5402
Cl52.82471.81604.54023.36053.0529
Cl62.82471.81603.36054.54023.0529

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.800 C1 C2 Cl6 122.800
C2 C1 Cl3 122.800 C2 C1 Cl4 122.800
Cl3 C1 Cl4 114.400 Cl5 C2 Cl6 114.400
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability