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

using model chemistry: ROMP2/6-31+G**

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 ROMP2/6-31+G**
 hartrees
Energy at 0K-674.114283
Energy at 298.15K-674.114991
HF Energy-673.934523
Nuclear repulsion energy35.365208
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 ROMP2/6-31+G**
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 411 411        

Unscaled Zero Point Vibrational Energy (zpe) 205.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 205.5 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 ROMP2/6-31+G**
B
0.28741

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.674
O2 0.000 0.000 -1.600

Atom - Atom Distances (Å)
  K1 O2
K12.2743
O22.2743

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