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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-70.492521
Energy at 298.15K-70.492376
HF Energy-69.665771
Nuclear repulsion energy108.057005
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 1583 1508 0.00      
2 Ag 457 435 0.00      
3 Ag 239 228 0.00      
4 Au 94 89 0.00      
5 B1u 793 756 66.71      
6 B1u 315 300 0.01      
7 B2g 361 344 0.00      
8 B2u 951 906 195.84      
9 B2u 178 170 0.78      
10 B3g 1032 983 0.00      
11 B3g 348 331 0.00      
12 B3u 279 266 1.24      

Unscaled Zero Point Vibrational Energy (zpe) 3314.1 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 3157.7 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-121G*
ABC
0.05610 0.04545 0.02511

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 0.682
C2 0.000 0.000 -0.682
Cl3 0.000 1.466 1.604
Cl4 0.000 -1.466 1.604
Cl5 0.000 -1.466 -1.604
Cl6 0.000 1.466 -1.604

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.36421.73141.73142.71542.7154
C21.36422.71542.71541.73141.7314
Cl31.73142.71542.93144.34533.2076
Cl41.73142.71542.93143.20764.3453
Cl52.71541.73144.34533.20762.9314
Cl62.71541.73143.20764.34532.9314

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.163 C1 C2 Cl6 122.163
C2 C1 Cl3 122.163 C2 C1 Cl4 122.163
Cl3 C1 Cl4 115.675 Cl5 C2 Cl6 115.675
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability