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All results from a given calculation for FSN (Thiazyl fluoride)

using model chemistry: wB97X-D/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-552.629958
Energy at 298.15K-552.630679
HF Energy-552.629958
Nuclear repulsion energy 
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1414 1341 19.01      
2 A' 717 680 186.67      
3 A' 386 366 15.86      

Unscaled Zero Point Vibrational Energy (zpe) 1258.3 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 1193.5 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/6-31G*
ABC
1.63611 0.28714 0.24427

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is Cs

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