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

using model chemistry: HSEh1PBE/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 HSEh1PBE/3-21G
 hartrees
Energy at 0K-672.048517
Energy at 298.15K-672.049921
HF Energy-672.048517
Nuclear repulsion energy43.414688
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 HSEh1PBE/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 3558 3428 68.16      
2 Σ 446 430 17.58      
3 Π 286 275 1.85      
3 Π 286 275 1.84      

Unscaled Zero Point Vibrational Energy (zpe) 2287.9 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 2204.0 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 HSEh1PBE/3-21G
B
0.26703

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.753
O2 0.000 0.000 -1.481
H3 0.000 0.000 -2.468

Atom - Atom Distances (Å)
  K1 O2 H3
K12.23383.2216
O22.23380.9877
H33.22160.9877

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 HSEh1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.534      
2 O -0.804      
3 H 0.270      


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 5.664 5.664
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.044 0.000 0.000
y 0.000 -21.044 0.000
z 0.000 0.000 -16.877
Traceless
 xyz
x -2.083 0.000 0.000
y 0.000 -2.083 0.000
z 0.000 0.000 4.167
Polar
3z2-r28.334
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 8.611 0.000 0.000
y 0.000 8.611 0.000
z 0.000 0.000 6.643


<r2> (average value of r2) Å2
<r2> 46.686
(<r2>)1/2 6.833