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

using model chemistry: ROHF/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 ROHF/6-31G**
 hartrees
Energy at 0K-599.644056
Energy at 298.15K-599.645010
HF Energy-599.644056
Nuclear repulsion energy4.333240
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 ROHF/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 1011 864 401.67      

Unscaled Zero Point Vibrational Energy (zpe) 505.6 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 432.1 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 ROHF/6-31G**
B
3.18726

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/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 -2.204

Atom - Atom Distances (Å)
  K1 H2
K12.3203
H22.3203

picture of Potassium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.401      
2 H -0.401      


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 8.793 8.793
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.387 0.000 0.000
y 0.000 -15.387 0.000
z 0.000 0.000 -30.987
Traceless
 xyz
x 7.800 0.000 0.000
y 0.000 7.800 0.000
z 0.000 0.000 -15.600
Polar
3z2-r2-31.200
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 17.970
(<r2>)1/2 4.239