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

using model chemistry: M06-2X/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 M06-2X/6-31G
 hartrees
Energy at 0K-675.630112
Energy at 298.15K-675.631856
HF Energy-675.630112
Nuclear repulsion energy43.346340
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 M06-2X/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 3791 3791 48.54      
2 Σ 471 471 48.96      
3 Π 437 437 145.67      
3 Π 437 437 145.67      

Unscaled Zero Point Vibrational Energy (zpe) 2568.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2568.1 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 M06-2X/6-31G
B
0.26519

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.756
O2 0.000 0.000 -1.488
H3 0.000 0.000 -2.457

Atom - Atom Distances (Å)
  K1 O2 H3
K12.24363.2132
O22.24360.9696
H33.21320.9696

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
Charges from optimized geometry at M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.767      
2 O -1.057      
3 H 0.290      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 7.437 7.437
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.672 0.000 0.000
y 0.000 -18.672 0.000
z 0.000 0.000 -16.943
Traceless
 xyz
x -0.864 0.000 0.000
y 0.000 -0.864 0.000
z 0.000 0.000 1.729
Polar
3z2-r23.457
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.524 0.000 0.000
y 0.000 2.524 0.000
z 0.000 0.000 4.280


<r2> (average value of r2) Å2
<r2> 45.902
(<r2>)1/2 6.775