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

using model chemistry: B2PLYP/STO-3G

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/STO-3G
 hartrees
Energy at 0K-594.116801
Energy at 298.15K-594.117791
HF Energy-594.109480
Nuclear repulsion energy4.775429
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/STO-3G
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 1490 1490 99.99      

Unscaled Zero Point Vibrational Energy (zpe) 745.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 745.0 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/STO-3G
B
3.87095

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.105
H2 0.000 0.000 -2.000

Atom - Atom Distances (Å)
  K1 H2
K12.1054
H22.1054

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/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.160      
2 H -0.160      


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 4.597 4.597
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.200 0.000 0.000
y 0.000 -14.200 0.000
z 0.000 0.000 -19.056
Traceless
 xyz
x 2.428 0.000 0.000
y 0.000 2.428 0.000
z 0.000 0.000 -4.856
Polar
3z2-r2-9.712
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 2.428 0.000 0.000
y 0.000 2.428 0.000
z 0.000 0.000 4.976


<r2> (average value of r2) Å2
<r2> 14.091
(<r2>)1/2 3.754