return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for KOH (Potassium hydroxide)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/Def2TZVPP
 hartrees
Energy at 0K-675.610789
Energy at 298.15K 
HF Energy-675.465494
Nuclear repulsion energy43.716817
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 B2PLYP=FULLultrafine/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 3915 3915 0.20      
2 Σ 455 455 93.28      
3 Π 368 368 107.38      
3 Π 368 368 107.38      

Unscaled Zero Point Vibrational Energy (zpe) 2552.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2552.6 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 B2PLYP=FULLultrafine/Def2TZVPP
B
0.26939

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.750
O2 0.000 0.000 -1.477
H3 0.000 0.000 -2.432

Atom - Atom Distances (Å)
  K1 O2 H3
K12.22673.1816
O22.22670.9549
H33.18160.9549

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