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

using model chemistry: QCISD(T)/6-31G*

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(T)/6-31G*
 hartrees
Energy at 0K-919.205714
Energy at 298.15K-919.205645
HF Energy-918.911881
Nuclear repulsion energy75.012648
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(T)/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 Σg 504 483        

Unscaled Zero Point Vibrational Energy (zpe) 251.9 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 241.6 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(T)/6-31G*
B
0.23199

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 1.019
Cl2 0.000 0.000 -1.019

Atom - Atom Distances (Å)
  Cl1 Cl2
Cl12.0386
Cl22.0386

picture of Chlorine diatomic state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability