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

using model chemistry: wB97X-D/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 wB97X-D/6-311G*
 hartrees
Energy at 0K-675.749864
Energy at 298.15K-675.751474
HF Energy-675.749864
Nuclear repulsion energy 
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 wB97X-D/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 3926 3926 12.08      
2 Σ 488 488 92.85      
3 Π 360 360 158.70      
3 Π 360 360 158.70      

Unscaled Zero Point Vibrational Energy (zpe) 2567.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2567.5 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 wB97X-D/6-311G*
B
0.28347

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.731
O2 0.000 0.000 -1.437
H3 0.000 0.000 -2.392

Atom - Atom Distances (Å)
  K1 O2 H3
K12.16853.1230
O22.16850.9545
H33.12300.9545

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 wB97X-D/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.692      
2 O -1.018      
3 H 0.326      


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 6.188 6.188
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.091 0.000 0.000
y 0.000 -18.091 0.000
z 0.000 0.000 -16.572
Traceless
 xyz
x -0.759 0.000 0.000
y 0.000 -0.759 0.000
z 0.000 0.000 1.519
Polar
3z2-r23.037
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 2.548 0.000 0.000
y 0.000 2.548 0.000
z 0.000 0.000 4.125


<r2> (average value of r2) Å2
<r2> 43.388
(<r2>)1/2 6.587