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

using model chemistry: PBE1PBE/6-31G

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 PBE1PBE/6-31G
 hartrees
Energy at 0K-600.255153
Energy at 298.15K-600.256094
HF Energy-600.255153
Nuclear repulsion energy4.331417
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 PBE1PBE/6-31G
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 947 905 240.48      

Unscaled Zero Point Vibrational Energy (zpe) 473.4 cm-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 452.5 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 PBE1PBE/6-31G
B
3.18458

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.116
H2 0.000 0.000 -2.205

Atom - Atom Distances (Å)
  K1 H2
K12.3213
H22.3213

picture of Potassium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.337      
2 H -0.337      


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 8.264 8.264
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.423 0.000 0.000
y 0.000 -16.423 0.000
z 0.000 0.000 -29.672
Traceless
 xyz
x 6.625 0.000 0.000
y 0.000 6.625 0.000
z 0.000 0.000 -13.250
Polar
3z2-r2-26.499
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 9.195 0.000 0.000
y 0.000 9.195 0.000
z 0.000 0.000 10.526


<r2> (average value of r2) Å2
<r2> 18.135
(<r2>)1/2 4.258