return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for LiH (Lithium Hydride)

using model chemistry: CCSD/CEP-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 CCSD/CEP-31G*
 hartrees
Energy at 0K-0.766204
Energy at 298.15K-0.766257
HF Energy-0.744472
Nuclear repulsion energy0.315972
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 CCSD/CEP-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 1305 1231 84.55      

Unscaled Zero Point Vibrational Energy (zpe) 652.6 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 615.5 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 CCSD/CEP-31G*
B
6.82021

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 0.419
H2 0.000 0.000 -1.256

Atom - Atom Distances (Å)
  Li1 H2
Li11.6748
H21.6748

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