return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-1914.429875
Energy at 298.15K-1914.430006
HF Energy-1913.603124
Nuclear repulsion energy492.031460
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 MP3/6-31G*
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 1700 1595 0.00      
2 Ag 468 439 0.00      
3 Ag 250 235 0.00      
4 Au 101 95 0.00      
5 B1u 815 765 61.32      
6 B1u 330 310 0.00      
7 B2g 553 519 0.00      
8 B2u 958 899 166.78      
9 B2u 187 176 0.94      
10 B3g 1060 995 0.00      
11 B3g 358 336 0.00      
12 B3u 305 287 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 3542.5 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3325.0 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 MP3/6-31G*
ABC
0.05716 0.04600 0.02549

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.671
C2 0.000 0.000 -0.671
Cl3 0.000 1.452 1.595
Cl4 0.000 -1.452 1.595
Cl5 0.000 -1.452 -1.595
Cl6 0.000 1.452 -1.595

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.34221.72081.72082.69102.6910
C21.34222.69102.69101.72081.7208
Cl31.72082.69102.90414.31333.1891
Cl41.72082.69102.90413.18914.3133
Cl52.69101.72084.31333.18912.9041
Cl62.69101.72083.18914.31332.9041

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.454 C1 C2 Cl6 122.454
C2 C1 Cl3 122.454 C2 C1 Cl4 122.454
Cl3 C1 Cl4 115.091 Cl5 C2 Cl6 115.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability