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All results from a given calculation for Cl2 (Chlorine diatomic)

using model chemistry: QCISD(TQ)/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at QCISD(TQ)/6-311G**
 hartrees
Energy at 0K-919.270899
Energy at 298.15K-919.270830
HF Energy-918.961165
Nuclear repulsion energy74.446105
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 QCISD(TQ)/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 499 499        

Unscaled Zero Point Vibrational Energy (zpe) 249.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 249.4 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 QCISD(TQ)/6-311G**
B
0.22850

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-311G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 1.027
Cl2 0.000 0.000 -1.027

Atom - Atom Distances (Å)
  Cl1 Cl2
Cl12.0542
Cl22.0542

picture of Chlorine diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability