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

using model chemistry: B3PW91/Def2TZVPP

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 B3PW91/Def2TZVPP
 hartrees
Energy at 0K-600.434966
Energy at 298.15K-600.435914
HF Energy-600.434966
Nuclear repulsion energy4.440404
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 B3PW91/Def2TZVPP
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 974 974 384.63      

Unscaled Zero Point Vibrational Energy (zpe) 487.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 487.1 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 B3PW91/Def2TZVPP
B
3.34686

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/Def2TZVPP

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 -2.151

Atom - Atom Distances (Å)
  K1 H2
K12.2643
H22.2643

picture of Potassium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.389      
2 H -0.389      


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 7.885 7.885
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.001 0.000 0.000
y 0.000 -15.001 0.000
z 0.000 0.000 -29.839
Traceless
 xyz
x 7.419 0.000 0.000
y 0.000 7.419 0.000
z 0.000 0.000 -14.838
Polar
3z2-r2-29.677
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 6.787 0.000 0.000
y 0.000 6.787 0.000
z 0.000 0.000 10.504


<r2> (average value of r2) Å2
<r2> 17.329
(<r2>)1/2 4.163