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

using model chemistry: wB97X-D/6-311G**

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/6-311G**
 hartrees
Energy at 0K-2799.758233
Energy at 298.15K 
HF Energy-2799.758233
Nuclear repulsion energy140.996873
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/6-311G**
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 572 547 1.26      

Unscaled Zero Point Vibrational Energy (zpe) 285.9 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 273.5 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/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.657
S2 0.000 0.000 -1.395

Atom - Atom Distances (Å)
  Se1 S2
Se12.0518
S22.0518

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