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

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-675.015673
Energy at 298.15K-675.017166
HF Energy-674.612971
Nuclear repulsion energy44.251127
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 QCISD/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 3956 3774 2.26      
2 Σ 489 467 84.78      
3 Π 306 292 108.04      
3 Π 306 292 108.04      

Unscaled Zero Point Vibrational Energy (zpe) 2528.3 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 2412.3 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 QCISD/6-311G**
B
0.27662

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.740
O2 0.000 0.000 -1.456
H3 0.000 0.000 -2.410

Atom - Atom Distances (Å)
  K1 O2 H3
K12.19633.1504
O22.19630.9541
H33.15040.9541

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