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

using model chemistry: BLYP/6-311G*

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 BLYP/6-311G*
 hartrees
Energy at 0K-600.476516
Energy at 298.15K-600.477459
HF Energy-600.476516
Nuclear repulsion energy4.463655
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 BLYP/6-311G*
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 950 948 339.63      

Unscaled Zero Point Vibrational Energy (zpe) 475.0 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 473.9 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 BLYP/6-311G*
B
3.38200

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G*

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 -2.140

Atom - Atom Distances (Å)
  K1 H2
K12.2525
H22.2525

picture of Potassium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.437      
2 H -0.437      


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 7.049 7.049
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.616 0.000 0.000
y 0.000 -15.616 0.000
z 0.000 0.000 -29.097
Traceless
 xyz
x 6.741 0.000 0.000
y 0.000 6.741 0.000
z 0.000 0.000 -13.481
Polar
3z2-r2-26.962
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 8.208 0.000 0.000
y 0.000 8.208 0.000
z 0.000 0.000 13.858


<r2> (average value of r2) Å2
<r2> 17.380
(<r2>)1/2 4.169