return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for KOH (Potassium hydroxide)

using model chemistry: LSDA/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 LSDA/6-311+G(3df,2p)
 hartrees
Energy at 0K-674.105131
Energy at 298.15K-674.106757
HF Energy-674.105131
Nuclear repulsion energy45.190474
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 LSDA/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 3855 3855 7.92      
2 Σ 482 482 123.87      
3 Π 368 368 121.88      
3 Π 368 368 121.90      

Unscaled Zero Point Vibrational Energy (zpe) 2536.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2536.0 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 LSDA/6-311+G(3df,2p)
B
0.29013

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.723
O2 0.000 0.000 -1.419
H3 0.000 0.000 -2.382

Atom - Atom Distances (Å)
  K1 O2 H3
K12.14163.1051
O22.14160.9635
H33.10510.9635

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 LSDA/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.808      
2 O -0.955      
3 H 0.147      


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 6.434 6.434
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.751 0.000 0.000
y 0.000 -18.751 0.000
z 0.000 0.000 -17.593
Traceless
 xyz
x -0.579 0.000 0.000
y 0.000 -0.579 0.000
z 0.000 0.000 1.158
Polar
3z2-r22.316
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 3.275 0.000 0.000
y 0.000 3.275 0.000
z 0.000 0.000 4.587


<r2> (average value of r2) Å2
<r2> 43.176
(<r2>)1/2 6.571