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All results from a given calculation for C2Cl2 (dichloroacetylene)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Σg
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-995.155257
Energy at 298.15K-995.153381
HF Energy-994.591957
Nuclear repulsion energy152.287631
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 MP4/6-31G*
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 2268 2165        
2 Ag 473 452        
3 Ag 97 93        
4 Au 164 156        
5 Bu 997 952        
6 Bu 164 157        

Unscaled Zero Point Vibrational Energy (zpe) 2081.5 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1987.4 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 MP4/6-31G*
ABC
1379.77366 0.04594 0.04594

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.609 0.000
C2 0.000 -0.609 0.000
Cl3 0.085 2.261 0.000
Cl4 -0.085 -2.261 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4
C11.21871.65392.8717
C21.21872.87171.6539
Cl31.65392.87174.5254
Cl42.87171.65394.5254

picture of dichloroacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl4 177.061 C2 C1 Cl3 177.061
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability