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

using model chemistry: MP2=FULL/6-31G

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 MP2=FULL/6-31G
 hartrees
Energy at 0K-599.651547
Energy at 298.15K-599.652483
HF Energy-599.637960
Nuclear repulsion energy4.228204
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 MP2=FULL/6-31G
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 922 876 260.01      

Unscaled Zero Point Vibrational Energy (zpe) 461.0 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 438.0 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 MP2=FULL/6-31G
B
3.03462

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.119
H2 0.000 0.000 -2.259

Atom - Atom Distances (Å)
  K1 H2
K12.3779
H22.3779

picture of Potassium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability