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All results from a given calculation for KH (Potassium hydride)

using model chemistry: B97D3/6-311+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 B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-600.558369
Energy at 298.15K-600.559305
HF Energy-600.558369
Nuclear repulsion energy4.454324
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 B97D3/6-311+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 917 905 370.10      

Unscaled Zero Point Vibrational Energy (zpe) 458.5 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 452.6 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 B97D3/6-311+G(3df,2p)
B
3.36788

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.113
H2 0.000 0.000 -2.144

Atom - Atom Distances (Å)
  K1 H2
K12.2572
H22.2572

picture of Potassium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.404      
2 H -0.404      


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 7.421 7.421
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.229 0.000 0.000
y 0.000 -15.229 0.000
z 0.000 0.000 -29.376
Traceless
 xyz
x 7.074 0.000 0.000
y 0.000 7.074 0.000
z 0.000 0.000 -14.147
Polar
3z2-r2-28.294
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 8.087 0.000 0.000
y 0.000 8.087 0.000
z 0.000 0.000 13.389


<r2> (average value of r2) Å2
<r2> 17.297
(<r2>)1/2 4.159