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

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-8.013070
Energy at 298.15K-8.013130
HF Energy-7.982502
Nuclear repulsion energy0.973727
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/6-31G(2df,p)
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 1415 1338 92.22      

Unscaled Zero Point Vibrational Energy (zpe) 707.6 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 669.0 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 CCSD/6-31G(2df,p)
B
7.19679

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 0.408
H2 0.000 0.000 -1.224

Atom - Atom Distances (Å)
  Li1 H2
Li11.6315
H21.6315

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