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

using model chemistry: CCD/3-21G

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 CCD/3-21G
 hartrees
Energy at 0K-671.259876
Energy at 298.15K-671.261414
HF Energy-671.137430
Nuclear repulsion energy42.612277
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 CCD/3-21G
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 3575 3476 546.34      
2 Σ 453 441 35.48      
3 Π 340 331 60.25      
3 Π 340 331 60.25      

Unscaled Zero Point Vibrational Energy (zpe) 2354.0 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 2288.8 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 CCD/3-21G
B
0.25619

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.769
O2 0.000 0.000 -1.514
H3 0.000 0.000 -2.498

Atom - Atom Distances (Å)
  K1 O2 H3
K12.28293.2672
O22.28290.9844
H33.26720.9844

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