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

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-674.966790
Energy at 298.15K-674.968371
HF Energy-674.606360
Nuclear repulsion energy44.430989
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 CID/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 4007 3723 14.96      
2 Σ 497 461 100.71      
3 Π 344 320 168.65      
3 Π 344 320 168.65      

Unscaled Zero Point Vibrational Energy (zpe) 2595.7 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 2411.7 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 CID/6-311G*
B
0.27877

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 -2.399

Atom - Atom Distances (Å)
  K1 O2 H3
K12.18803.1365
O22.18800.9485
H33.13650.9485

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