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

using model chemistry: QCISD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-674.781054
Energy at 298.15K-674.782653
HF Energy-674.551763
Nuclear repulsion energy43.681736
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/6-31G**
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 3943 3712 3.15      
2 Σ 490 462 65.76      
3 Π 356 335 88.37      
3 Π 356 335 88.37      

Unscaled Zero Point Vibrational Energy (zpe) 2572.1 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 2421.4 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/6-31G**
B
0.26911

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

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 -2.436

Atom - Atom Distances (Å)
  K1 O2 H3
K12.22763.1859
O22.22760.9584
H33.18590.9584

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