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All results from a given calculation for SeS (Selenium monosulfide)

using model chemistry: TPSSh/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 3Σ
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-2797.611903
Energy at 298.15K-2797.610076
HF Energy-2797.611903
Nuclear repulsion energy142.152829
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 TPSSh/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 586 566 0.80      

Unscaled Zero Point Vibrational Energy (zpe) 293.0 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 282.8 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 TPSSh/6-31G(2df,p)
B
0.18001

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.650
S2 0.000 0.000 -1.380

Atom - Atom Distances (Å)
  Se1 S2
Se12.0299
S22.0299

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