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

using model chemistry: CCD/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-675.144762
Energy at 298.15K-675.146430
HF Energy-674.634240
Nuclear repulsion energy43.879851
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/6-311+G(3df,2p)
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 4015 3787 1.13      
2 Σ 451 426 117.79      
3 Π 401 379 125.71      
3 Π 401 379 125.71      

Unscaled Zero Point Vibrational Energy (zpe) 2634.7 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 2484.8 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/6-311+G(3df,2p)
B
0.27135

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.747
O2 0.000 0.000 -1.472
H3 0.000 0.000 -2.422

Atom - Atom Distances (Å)
  K1 O2 H3
K12.21873.1691
O22.21870.9504
H33.16910.9504

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