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

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G*
 hartrees
Energy at 0K-671.315604
Energy at 298.15K-671.317534
HF Energy-671.176301
Nuclear repulsion energy44.451357
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 MP2=FULL/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 3506 3324 41.77      
2 Σ 536 508 41.45      
3 Π 523 495 132.98      
3 Π 523 495 132.98      

Unscaled Zero Point Vibrational Energy (zpe) 2543.3 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2411.0 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 MP2=FULL/3-21G*
B
0.28132

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.734
O2 0.000 0.000 -1.440
H3 0.000 0.000 -2.431

Atom - Atom Distances (Å)
  K1 O2 H3
K12.17363.1652
O22.17360.9916
H33.16520.9916

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