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

using model chemistry: PBEPBE/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 PBEPBE/TZVP
 hartrees
Energy at 0K-600.247109
Energy at 298.15K-600.248040
HF Energy-600.247109
Nuclear repulsion energy4.288856
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 PBEPBE/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 896 886 259.95      

Unscaled Zero Point Vibrational Energy (zpe) 447.8 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 442.8 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 PBEPBE/TZVP
B
3.12231

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.117
H2 0.000 0.000 -2.227

Atom - Atom Distances (Å)
  K1 H2
K12.3443
H22.3443

picture of Potassium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.447      
2 H -0.447      


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 7.575 7.575
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.174 0.000 0.000
y 0.000 -16.174 0.000
z 0.000 0.000 -29.723
Traceless
 xyz
x 6.774 0.000 0.000
y 0.000 6.774 0.000
z 0.000 0.000 -13.549
Polar
3z2-r2-27.097
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 8.862 0.000 0.000
y 0.000 8.862 0.000
z 0.000 0.000 14.426


<r2> (average value of r2) Å2
<r2> 18.144
(<r2>)1/2 4.260