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All results from a given calculation for KOH (Potassium hydroxide)

using model chemistry: MP4/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP4/Def2TZVPP
 hartrees
Energy at 0K-674.915288
Energy at 298.15K-674.916745
HF Energy-674.638290
Nuclear repulsion energy41.986828
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 MP4/Def2TZVPP
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 4017 4017        
2 Σ 434 434        
3 Π 311 311        
3 Π 311 311        

Unscaled Zero Point Vibrational Energy (zpe) 2536.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2536.9 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 MP4/Def2TZVPP
B
0.24624

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.784
O2 0.000 0.000 -1.550
H3 0.000 0.000 -2.500

Atom - Atom Distances (Å)
  K1 O2 H3
K12.33353.2836
O22.33350.9501
H33.28360.9501

picture of Potassium hydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
K1 O2 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability