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

using model chemistry: mPW1PW91/6-311G*

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 mPW1PW91/6-311G*
 hartrees
Energy at 0K-675.778499
Energy at 298.15K-675.780044
HF Energy-675.778499
Nuclear repulsion energy44.880638
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 mPW1PW91/6-311G*
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 3899 3721 10.75      
2 Σ 492 470 88.42      
3 Π 330 315 148.51      
3 Π 330 315 148.51      

Unscaled Zero Point Vibrational Energy (zpe) 2525.0 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 2409.9 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 mPW1PW91/6-311G*
B
0.28536

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.729
O2 0.000 0.000 -1.432
H3 0.000 0.000 -2.388

Atom - Atom Distances (Å)
  K1 O2 H3
K12.16093.1162
O22.16090.9553
H33.11620.9553

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 mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.682      
2 O -1.014      
3 H 0.332      


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 6.042 6.042
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.221 0.000 0.000
y 0.000 -18.221 0.000
z 0.000 0.000 -16.547
Traceless
 xyz
x -0.837 0.000 0.000
y 0.000 -0.837 0.000
z 0.000 0.000 1.674
Polar
3z2-r23.348
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 2.742 0.000 0.000
y 0.000 2.742 0.000
z 0.000 0.000 4.270


<r2> (average value of r2) Å2
<r2> 43.231
(<r2>)1/2 6.575