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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31+G**
 hartrees
Energy at 0K-600.455497
Energy at 298.15K-600.456447
HF Energy-600.455497
Nuclear repulsion energy4.405362
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 B3LYPultrafine/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 993 956 298.14      

Unscaled Zero Point Vibrational Energy (zpe) 496.4 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 477.8 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 B3LYPultrafine/6-31+G**
B
3.29424

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/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 -2.168

Atom - Atom Distances (Å)
  K1 H2
K12.2823
H22.2823

picture of Potassium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.322      
2 H -0.322      


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 7.488 7.488
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.983 0.000 0.000
y 0.000 -15.983 0.000
z 0.000 0.000 -28.492
Traceless
 xyz
x 6.254 0.000 0.000
y 0.000 6.254 0.000
z 0.000 0.000 -12.509
Polar
3z2-r2-25.017
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 8.441 0.000 0.000
y 0.000 8.441 0.000
z 0.000 0.000 10.526


<r2> (average value of r2) Å2
<r2> 17.535
(<r2>)1/2 4.188