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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-70.440011
Energy at 298.15K-70.439964
HF Energy-69.657889
Nuclear repulsion energy107.673981
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-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 1615 1534 0.00      
2 Ag 460 437 0.00      
3 Ag 239 227 0.00      
4 Au 98 94 0.00      
5 B1u 796 755 70.76      
6 B1u 319 303 0.05      
7 B2g 460 437 0.00      
8 B2u 962 914 204.76      
9 B2u 176 167 0.82      
10 B3g 1030 978 0.00      
11 B3g 341 323 0.00      
12 B3u 291 276 2.17      

Unscaled Zero Point Vibrational Energy (zpe) 3393.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3221.7 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-31G*
ABC
0.05587 0.04503 0.02493

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.692
C2 0.000 0.000 -0.692
Cl3 0.000 1.469 1.611
Cl4 0.000 -1.469 1.611
Cl5 0.000 -1.469 -1.611
Cl6 0.000 1.469 -1.611

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.38501.73221.73222.73172.7317
C21.38502.73172.73171.73221.7322
Cl31.73222.73172.93754.35963.2214
Cl41.73222.73172.93753.22144.3596
Cl52.73171.73224.35963.22142.9375
Cl62.73171.73223.22144.35962.9375

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.012 C1 C2 Cl6 122.012
C2 C1 Cl3 122.012 C2 C1 Cl4 122.012
Cl3 C1 Cl4 115.975 Cl5 C2 Cl6 115.975
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability