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: TPSSh/TZVP

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 TPSSh/TZVP
 hartrees
Energy at 0K-675.789921
Energy at 298.15K-675.791390
HF Energy-675.789921
Nuclear repulsion energy42.427472
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 TPSSh/TZVP
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 3880 3739 2.58      
2 Σ 427 412 54.96      
3 Π 318 306 67.39      
3 Π 318 306 67.39      

Unscaled Zero Point Vibrational Energy (zpe) 2471.4 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 2381.7 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 TPSSh/TZVP
B
0.25245

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.774
O2 0.000 0.000 -1.528
H3 0.000 0.000 -2.487

Atom - Atom Distances (Å)
  K1 O2 H3
K12.30273.2617
O22.30270.9590
H33.26170.9590

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 TPSSh/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.845      
2 O -1.079      
3 H 0.235      


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 8.188 8.188
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.107 0.000 0.000
y 0.000 3.107 0.000
z 0.000 0.000 4.165


<r2> (average value of r2) Å2
<r2> 47.776
(<r2>)1/2 6.912