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All results from a given calculation for K2 (Potassium 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-1198.455278
Energy at 298.15K-1198.456591
HF Energy-1198.234719
Nuclear repulsion energy47.748714
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 87 82 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 43.3 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 40.9 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
0.05406

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)
K1 0.000 0.000 2.000
K2 0.000 0.000 -2.000

Atom - Atom Distances (Å)
  K1 K2
K14.0008
K24.0008

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