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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-599.680359
Energy at 298.15K-599.681310
HF Energy-599.644015
Nuclear repulsion energy4.378908
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 992 927 361.90      

Unscaled Zero Point Vibrational Energy (zpe) 496.1 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 463.6 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 MP2=FULL/6-31G**
B
3.25480

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 0.115
H2 0.000 0.000 -2.181

Atom - Atom Distances (Å)
  K1 H2
K12.2961
H22.2961

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