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

using model chemistry: wB97X-D/3-21G*

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 wB97X-D/3-21G*
 hartrees
Energy at 0K-2786.766012
Energy at 298.15K-2786.764186
HF Energy-2786.766012
Nuclear repulsion energy141.546507
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 wB97X-D/3-21G*
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 589 558 1.94      

Unscaled Zero Point Vibrational Energy (zpe) 294.6 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 279.2 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 wB97X-D/3-21G*
B
0.17847

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.654
S2 0.000 0.000 -1.389

Atom - Atom Distances (Å)
  Se1 S2
Se12.0427
S22.0427

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