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

using model chemistry: MP2/6-31G(2df,p)

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 MP2/6-31G(2df,p)
 hartrees
Energy at 0K-919.281665
Energy at 298.15K-919.281654
HF Energy-918.929752
Nuclear repulsion energy76.691674
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 MP2/6-31G(2df,p)
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 584 552 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 292.0 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 275.8 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 MP2/6-31G(2df,p)
B
0.24246

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.997
Cl2 0.000 0.000 -0.997

Atom - Atom Distances (Å)
  Cl1 Cl2
Cl11.9941
Cl21.9941

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