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

using model chemistry: B1B95/6-311+G(3df,2p)

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 B1B95/6-311+G(3df,2p)
 hartrees
Energy at 0K-675.851701
Energy at 298.15K-675.853303
HF Energy-675.851701
Nuclear repulsion energy44.236489
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 B1B95/6-311+G(3df,2p)
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 3987 3987 2.80      
2 Σ 464 464 122.64      
3 Π 363 363 117.90      
3 Π 363 363 117.90      

Unscaled Zero Point Vibrational Energy (zpe) 2588.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2588.7 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 B1B95/6-311+G(3df,2p)
B
0.27625

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.741
O2 0.000 0.000 -1.458
H3 0.000 0.000 -2.409

Atom - Atom Distances (Å)
  K1 O2 H3
K12.19813.1492
O22.19810.9511
H33.14920.9511

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 B1B95/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.846      
2 O -0.997      
3 H 0.151      


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 7.082 7.082
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.449 0.000 0.000
y 0.000 -18.449 0.000
z 0.000 0.000 -17.970
Traceless
 xyz
x -0.239 0.000 0.000
y 0.000 -0.239 0.000
z 0.000 0.000 0.479
Polar
3z2-r20.958
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 3.055 0.000 0.000
y 0.000 3.055 0.000
z 0.000 0.000 4.049


<r2> (average value of r2) Å2
<r2> 44.641
(<r2>)1/2 6.681