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

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-600.484022
Energy at 298.15K-600.484960
HF Energy-600.484022
Nuclear repulsion energy4.300707
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 922 889 347.73      

Unscaled Zero Point Vibrational Energy (zpe) 461.2 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 444.5 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
3.13958

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 0.117
H2 0.000 0.000 -2.221

Atom - Atom Distances (Å)
  K1 H2
K12.3378
H22.3378

picture of Potassium hydride state 1 conformation 1
More geometry information
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 0.524      
2 H -0.524      


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 8.390 8.390
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 7.142 0.000 0.000
y 0.000 7.142 0.000
z 0.000 0.000 11.711


<r2> (average value of r2) Å2
<r2> 18.105
(<r2>)1/2 4.255