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

using model chemistry: CCSD(T)/TZVP

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(T)/TZVP
 hartrees
Energy at 0K-8.012182
Energy at 298.15K-8.012241
HF Energy-7.984522
Nuclear repulsion energy0.988642
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(T)/TZVP
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 1396 1344        

Unscaled Zero Point Vibrational Energy (zpe) 698.2 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 672.0 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(T)/TZVP
B
7.40852

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 0.402
H2 0.000 0.000 -1.205

Atom - Atom Distances (Å)
  Li1 H2
Li11.6069
H21.6069

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