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All results from a given calculation for LiS (Lithium monosulfide)

using model chemistry: MP4=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-405.137024
Energy at 298.15K-405.136950
HF Energy-405.000593
Nuclear repulsion energy11.521575
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 MP4=FULL/cc-pVDZ
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 566 547        

Unscaled Zero Point Vibrational Energy (zpe) 283.2 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 273.3 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 MP4=FULL/cc-pVDZ
B
0.60276

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.857
S2 0.000 0.000 0.348

Atom - Atom Distances (Å)
  Li1 S2
Li12.2048
S22.2048

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