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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-1914.592356
Energy at 298.15K-1914.592472
Nuclear repulsion energy491.102297
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 QCISD/6-311G**
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 1662 1586 0.00      
2 Ag 460 439 0.00      
3 Ag 251 240 0.00      
4 Au 98 94 0.00      
5 B1u 798 761 62.99      
6 B1u 330 315 0.24      
7 B2g 534 510 0.00      
8 B2u 943 899 175.60      
9 B2u 188 179 0.81      
10 B3g 1034 986 0.00      
11 B3g 352 336 0.00      
12 B3u 300 286 1.12      

Unscaled Zero Point Vibrational Energy (zpe) 3474.4 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3314.9 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 QCISD/6-311G**
ABC
0.05699 0.04579 0.02539

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.673
C2 0.000 0.000 -0.673
Cl3 0.000 1.454 1.598
Cl4 0.000 -1.454 1.598
Cl5 0.000 -1.454 -1.598
Cl6 0.000 1.454 -1.598

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.34601.72361.72362.69692.6969
C21.34602.69692.69691.72361.7236
Cl31.72362.69692.90834.32163.1966
Cl41.72362.69692.90833.19664.3216
Cl52.69691.72364.32163.19662.9083
Cl62.69691.72363.19664.32162.9083

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.469 C1 C2 Cl6 122.469
C2 C1 Cl3 122.469 C2 C1 Cl4 122.469
Cl3 C1 Cl4 115.063 Cl5 C2 Cl6 115.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability