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

using model chemistry: B97D3/Def2TZVPP

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 B97D3/Def2TZVPP
 hartrees
Energy at 0K-675.832502
Energy at 298.15K-675.833957
HF Energy-675.832502
Nuclear repulsion energy43.551627
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 B97D3/Def2TZVPP
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 3835 3782 0.12      
2 Σ 427 421 91.69      
3 Π 313 309 85.00      
3 Π 313 309 85.00      

Unscaled Zero Point Vibrational Energy (zpe) 2444.1 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 2410.6 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 B97D3/Def2TZVPP
B
0.26739

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/Def2TZVPP

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 -1.482
H3 0.000 0.000 -2.441

Atom - Atom Distances (Å)
  K1 O2 H3
K12.23493.1940
O22.23490.9591
H33.19400.9591

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 B97D3/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.663      
2 O -0.791      
3 H 0.128      


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 7.078 7.078
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.726 0.000 0.000
y 0.000 -18.726 0.000
z 0.000 0.000 -17.529
Traceless
 xyz
x -0.598 0.000 0.000
y 0.000 -0.598 0.000
z 0.000 0.000 1.196
Polar
3z2-r22.393
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 3.767 0.000 0.000
y 0.000 3.767 0.000
z 0.000 0.000 4.018


<r2> (average value of r2) Å2
<r2> 45.747
(<r2>)1/2 6.764