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

using model chemistry: CID/6-311+G(3df,2pd)

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 CID/6-311+G(3df,2pd)
 hartrees
Energy at 0K-919.349731
Energy at 298.15K-919.349723
HF Energy-918.984062
Nuclear repulsion energy77.119233
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 CID/6-311+G(3df,2pd)
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 590 590 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 294.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 294.8 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 CID/6-311+G(3df,2pd)
B
0.24517

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311+G(3df,2pd)

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.992
Cl2 0.000 0.000 -0.992

Atom - Atom Distances (Å)
  Cl1 Cl2
Cl11.9831
Cl21.9831

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