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

using model chemistry: B2PLYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-600.236852
Energy at 298.15K-600.237804
HF Energy-600.224144
Nuclear repulsion energy4.401161
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/6-31+G**
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 999 951 328.06      

Unscaled Zero Point Vibrational Energy (zpe) 499.3 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 475.5 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/6-31+G**
B
3.28796

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.114
H2 0.000 0.000 -2.170

Atom - Atom Distances (Å)
  K1 H2
K12.2845
H22.2845

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/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.354      
2 H -0.354      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.183 0.000 0.000
y 0.000 8.182 0.000
z 0.000 0.000 10.213


<r2> (average value of r2) Å2
<r2> 17.617
(<r2>)1/2 4.197