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

using model chemistry: CISD/6-311G*

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 CISD/6-311G*
 hartrees
Energy at 0K-674.968489
Energy at 298.15K-674.970067
HF Energy-674.606344
Nuclear repulsion energy44.420493
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 CISD/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 3991 3693 15.85      
2 Σ 496 459 98.99      
3 Π 343 317 165.72      
3 Π 343 317 165.72      

Unscaled Zero Point Vibrational Energy (zpe) 2586.3 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 2393.1 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 CISD/6-311G*
B
0.27867

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.737
O2 0.000 0.000 -1.451
H3 0.000 0.000 -2.400

Atom - Atom Distances (Å)
  K1 O2 H3
K12.18833.1376
O22.18830.9492
H33.13760.9492

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