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

using model chemistry: MP3=FULL/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 MP3=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-600.076734
Energy at 298.15K-600.077689
HF Energy-599.679943
Nuclear repulsion energy4.478393
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 MP3=FULL/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 1008 1008 466.56      

Unscaled Zero Point Vibrational Energy (zpe) 504.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 504.0 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 MP3=FULL/6-311+G(3df,2p)
B
3.40437

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.112
H2 0.000 0.000 -2.133

Atom - Atom Distances (Å)
  K1 H2
K12.2451
H22.2451

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