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

using model chemistry: B1B95/6-311+G(3df,2p)

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 B1B95/6-311+G(3df,2p)
 hartrees
Energy at 0K-600.551351
Energy at 298.15K-600.552301
HF Energy-600.551351
Nuclear repulsion energy4.481174
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 B1B95/6-311+G(3df,2p)
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 985 985 432.79      

Unscaled Zero Point Vibrational Energy (zpe) 492.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 492.3 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 B1B95/6-311+G(3df,2p)
B
3.40860

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.112
H2 0.000 0.000 -2.132

Atom - Atom Distances (Å)
  K1 H2
K12.2437
H22.2437

picture of Potassium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.421      
2 H -0.421      


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 7.803 7.803
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.051 0.000 0.000
y 0.000 -15.051 0.000
z 0.000 0.000 -29.573
Traceless
 xyz
x 7.261 0.000 0.000
y 0.000 7.261 0.000
z 0.000 0.000 -14.523
Polar
3z2-r2-29.045
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 6.954 0.000 0.000
y 0.000 6.954 0.000
z 0.000 0.000 10.652


<r2> (average value of r2) Å2
<r2> 17.206
(<r2>)1/2 4.148