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

using model chemistry: wB97X-D/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 wB97X-D/6-31G
 hartrees
Energy at 0K-675.654934
Energy at 298.15K-675.656621
HF Energy-675.654934
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/6-31G
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 3817 3817 37.93      
2 Σ 490 490 42.77      
3 Π 399 399 123.27      
3 Π 399 399 123.27      

Unscaled Zero Point Vibrational Energy (zpe) 2552.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2552.3 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 wB97X-D/6-31G
B
0.26426

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.757
O2 0.000 0.000 -1.491
H3 0.000 0.000 -2.457

Atom - Atom Distances (Å)
  K1 O2 H3
K12.24793.2146
O22.24790.9666
H33.21460.9666

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/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.737      
2 O -1.030      
3 H 0.293      


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 7.208 7.208
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.046 0.000 0.000
y 0.000 -19.046 0.000
z 0.000 0.000 -16.834
Traceless
 xyz
x -1.106 0.000 0.000
y 0.000 -1.106 0.000
z 0.000 0.000 2.212
Polar
3z2-r24.425
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 3.466 0.000 0.000
y 0.000 3.466 0.000
z 0.000 0.000 4.789


<r2> (average value of r2) Å2
<r2> 46.146
(<r2>)1/2 6.793