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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-1914.641296
Energy at 298.15K-1914.641370
HF Energy-1913.629609
Nuclear repulsion energy494.550777
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(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 1614 1524 0.00      
2 Ag 466 440 0.00      
3 Ag 240 227 0.00      
4 Au 102 96 0.00      
5 B1u 808 763 60.31      
6 B1u 319 301 0.00      
7 B2g 526 497 0.00      
8 B2u 964 911 178.84      
9 B2u 179 169 0.75      
10 B3g 1027 970 0.00      
11 B3g 356 337 0.00      
12 B3u 294 277 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 3447.4 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3256.1 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(2df,p)
ABC
0.05750 0.04666 0.02576

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.676
C2 0.000 0.000 -0.676
Cl3 0.000 1.448 1.583
Cl4 0.000 -1.448 1.583
Cl5 0.000 -1.448 -1.583
Cl6 0.000 1.448 -1.583

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.35101.70841.70842.68232.6823
C21.35102.68232.68231.70841.7084
Cl31.70842.68232.89554.28963.1650
Cl41.70842.68232.89553.16504.2896
Cl52.68231.70844.28963.16502.8955
Cl62.68231.70843.16504.28962.8955

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.067 C1 C2 Cl6 122.067
C2 C1 Cl3 122.067 C2 C1 Cl4 122.067
Cl3 C1 Cl4 115.865 Cl5 C2 Cl6 115.865
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability