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

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

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/6-31+G**
 hartrees
Energy at 0K-674.815787
Energy at 298.15K-674.817520
HF Energy-674.576199
Nuclear repulsion energy42.690219
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/6-31+G**
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 3962 3745 0.06      
2 Σ 441 416 96.49      
3 Π 445 420 154.77      
3 Π 445 420 154.77      

Unscaled Zero Point Vibrational Energy (zpe) 2645.8 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 2501.3 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/6-31+G**
B
0.25594

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

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 -1.517
H3 0.000 0.000 -2.477

Atom - Atom Distances (Å)
  K1 O2 H3
K12.28633.2459
O22.28630.9596
H33.24590.9596

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