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

using model chemistry: wB97X-D/CEP-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 wB97X-D/CEP-31G
 hartrees
Energy at 0K-0.709385
Energy at 298.15K-0.710325
HF Energy-0.709385
Nuclear repulsion energy 
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 wB97X-D/CEP-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 944 944 342.19      

Unscaled Zero Point Vibrational Energy (zpe) 472.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 472.1 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 wB97X-D/CEP-31G
B
3.08621

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.118
H2 0.000 0.000 -2.240

Atom - Atom Distances (Å)
  K1 H2
K12.3580
H22.3580

picture of Potassium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.299      
2 H -0.299      


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 8.778 8.778
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.804 0.000 0.000
y 0.000 -7.804 0.000
z 0.000 0.000 -21.192
Traceless
 xyz
x 6.694 0.000 0.000
y 0.000 6.694 0.000
z 0.000 0.000 -13.388
Polar
3z2-r2-26.775
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 8.423 0.000 0.000
y 0.000 8.423 0.000
z 0.000 0.000 6.297


<r2> (average value of r2) Å2
<r2> 12.693
(<r2>)1/2 3.563