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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-1913.832575
Energy at 298.15K-1913.832438
HF Energy-1913.465758
Nuclear repulsion energy473.176439
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 MP2/6-31G
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 1650 1579 0.00      
2 Ag 404 387 0.00      
3 Ag 228 218 0.00      
4 Au 96 92 0.00      
5 B1u 717 686 47.02      
6 B1u 298 285 0.01      
7 B2g 562 537 0.00      
8 B2u 840 804 136.34      
9 B2u 173 166 1.32      
10 B3g 941 901 0.00      
11 B3g 336 321 0.00      
12 B3u 288 276 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 3267.0 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 3125.9 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 MP2/6-31G
ABC
0.05260 0.04278 0.02359

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

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 1.514 1.655
Cl4 0.000 -1.514 1.655
Cl5 0.000 -1.514 -1.655
Cl6 0.000 1.514 -1.655

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.34651.80421.80422.77712.7771
C21.34652.77712.77711.80421.8042
Cl31.80422.77713.02754.48583.3101
Cl41.80422.77713.02753.31014.4858
Cl52.77711.80424.48583.31013.0275
Cl62.77711.80423.31014.48583.0275

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.967 C1 C2 Cl6 122.967
C2 C1 Cl3 122.967 C2 C1 Cl4 122.967
Cl3 C1 Cl4 114.066 Cl5 C2 Cl6 114.066
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability