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All results from a given calculation for KO (Potassium monoxide)

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-674.330885
Energy at 298.15K-674.331645
HF Energy-673.977227
Nuclear repulsion energy37.065626
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/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 468 446 86.55      

Unscaled Zero Point Vibrational Energy (zpe) 233.9 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 223.1 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/6-311G**
B
0.31568

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.643
O2 0.000 0.000 -1.527

Atom - Atom Distances (Å)
  K1 O2
K12.1701
O22.1701

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