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

using model chemistry: CISD/3-21G

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 CISD/3-21G
 hartrees
Energy at 0K-596.691467
Energy at 298.15K-596.692382
HF Energy-596.668120
Nuclear repulsion energy4.156495
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 CISD/3-21G
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 839 790 101.87      

Unscaled Zero Point Vibrational Energy (zpe) 419.4 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 394.8 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 CISD/3-21G
B
2.93256

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.121
H2 0.000 0.000 -2.298

Atom - Atom Distances (Å)
  K1 H2
K12.4190
H22.4190

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