return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for KH (Potassium hydride)

using model chemistry: B2PLYP=FULL/Def2TZVPP

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=FULL/Def2TZVPP
 hartrees
Energy at 0K-600.323860
Energy at 298.15K-600.324811
HF Energy-600.263023
Nuclear repulsion energy4.448048
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=FULL/Def2TZVPP
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 992 992 373.28      

Unscaled Zero Point Vibrational Energy (zpe) 496.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 496.1 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=FULL/Def2TZVPP
B
3.35839

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.113
H2 0.000 0.000 -2.147

Atom - Atom Distances (Å)
  K1 H2
K12.2604
H22.2604

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