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

using model chemistry: HF/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 HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-599.680203
Energy at 298.15K-599.681150
HF Energy-599.680203
Nuclear repulsion energy4.356805
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 HF/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 972 883 528.02      

Unscaled Zero Point Vibrational Energy (zpe) 486.0 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 441.6 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 HF/6-311+G(3df,2p)
B
3.22202

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.115
H2 0.000 0.000 -2.192

Atom - Atom Distances (Å)
  K1 H2
K12.3077
H22.3077

picture of Potassium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.508      
2 H -0.508      


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 8.903 8.903
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.778 0.000 0.000
y 0.000 -14.778 0.000
z 0.000 0.000 -31.779
Traceless
 xyz
x 8.501 0.000 0.000
y 0.000 8.501 0.000
z 0.000 0.000 -17.001
Polar
3z2-r2-34.002
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 5.232 0.000 0.000
y 0.000 5.232 0.000
z 0.000 0.000 6.364


<r2> (average value of r2) Å2
<r2> 17.829
(<r2>)1/2 4.222