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

using model chemistry: CISD/CEP-121G

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 CISD/CEP-121G
 hartrees
Energy at 0K-29.390770
Energy at 298.15K-29.390639
HF Energy-29.286065
Nuclear repulsion energy11.597480
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 CISD/CEP-121G
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 423 390 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 211.3 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 194.8 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 CISD/CEP-121G
B
0.19288

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/CEP-121G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 1.118
Cl2 0.000 0.000 -1.118

Atom - Atom Distances (Å)
  Cl1 Cl2
Cl12.2358
Cl22.2358

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