return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-16.727386
Energy at 298.15K-16.729094
HF Energy-16.727386
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/CEP-121G
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 3801 3801 80.01      
2 Σ 364 364 36.76      
3 Π 467 467 141.86      
3 Π 467 467 141.86      

Unscaled Zero Point Vibrational Energy (zpe) 2549.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2549.5 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/CEP-121G
B
0.26531

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.756
O2 0.000 0.000 -1.487
H3 0.000 0.000 -2.457

Atom - Atom Distances (Å)
  K1 O2 H3
K12.24313.2127
O22.24310.9696
H33.21270.9696

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/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.850      
2 O -1.102      
3 H 0.252      


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 8.141 8.141
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.974 0.000 0.000
y 0.000 -9.974 0.000
z 0.000 0.000 -8.434
Traceless
 xyz
x -0.770 0.000 0.000
y 0.000 -0.770 0.000
z 0.000 0.000 1.541
Polar
3z2-r23.081
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 2.459 0.000 0.000
y 0.000 2.459 0.000
z 0.000 0.000 3.756


<r2> (average value of r2) Å2
<r2> 25.792
(<r2>)1/2 5.079