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

using model chemistry: B2PLYP/3-21G

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 B2PLYP/3-21G
 hartrees
Energy at 0K-597.243195
Energy at 298.15K-597.244133
HF Energy-597.237690
Nuclear repulsion energy4.291116
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 B2PLYP/3-21G
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 929 929 219.89      

Unscaled Zero Point Vibrational Energy (zpe) 464.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 464.5 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 B2PLYP/3-21G
B
3.12560

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

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 -2.226

Atom - Atom Distances (Å)
  K1 H2
K12.3431
H22.3431

picture of Potassium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.268      
2 H -0.268      


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 8.212 8.212
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.017 0.000 0.000
y 0.000 -17.017 0.000
z 0.000 0.000 -29.226
Traceless
 xyz
x 6.105 0.000 0.000
y 0.000 6.105 0.000
z 0.000 0.000 -12.210
Polar
3z2-r2-24.420
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 9.938 0.000 0.000
y 0.000 9.938 0.000
z 0.000 0.000 10.289


<r2> (average value of r2) Å2
<r2> 18.386
(<r2>)1/2 4.288