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

using model chemistry: HSEh1PBE/6-31+G**

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 HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-2797.091293
Energy at 298.15K-2797.089455
HF Energy-2797.091293
Nuclear repulsion energy141.101303
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 HSEh1PBE/6-31+G**
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 569 544 1.15      

Unscaled Zero Point Vibrational Energy (zpe) 284.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 271.8 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 HSEh1PBE/6-31+G**
B
0.17735

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.653
S2 0.000 0.000 -1.387

Atom - Atom Distances (Å)
  Se1 S2
Se12.0402
S22.0402

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