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

using model chemistry: HF/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 HF/3-21G*
 hartrees
Energy at 0K-671.176756
Energy at 298.15K-671.178697
HF Energy-671.176756
Nuclear repulsion energy44.644463
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 HF/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 3788 3419 90.00      
2 Σ 532 480 68.17      
3 Π 532 481 172.93      
3 Π 532 481 172.93      

Unscaled Zero Point Vibrational Energy (zpe) 2692.0 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 2429.8 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 HF/3-21G*
B
0.28282

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.732
O2 0.000 0.000 -1.438
H3 0.000 0.000 -2.407

Atom - Atom Distances (Å)
  K1 O2 H3
K12.16973.1386
O22.16970.9688
H33.13860.9688

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 HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.539      
2 O -0.810      
3 H 0.271      


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 6.798 6.798
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.237 0.000 0.000
y 0.000 -18.237 0.000
z 0.000 0.000 -15.884
Traceless
 xyz
x -1.176 0.000 0.000
y 0.000 -1.176 0.000
z 0.000 0.000 2.353
Polar
3z2-r24.706
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 1.852 0.000 0.000
y 0.000 1.852 0.000
z 0.000 0.000 2.706


<r2> (average value of r2) Å2
<r2> 43.409
(<r2>)1/2 6.589