return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for FSN (Thiazyl fluoride)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G3
 hartrees
Energy at 0K-552.524392
Energy at 298.15K-552.520194
HF Energy-551.300645
Nuclear repulsion energy101.610857
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 HF/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' 1450 1367 18.30      
2 A' 813 766 241.81      
3 A' 450 424 20.94      

Unscaled Zero Point Vibrational Energy (zpe) 1356.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1278.5 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 MP2=FULL/6-31G*
ABC
1.81045 0.26980 0.23481

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.417 0.000
N2 1.421 0.165 0.000
F3 -1.105 -0.870 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.44321.6969
N21.44322.7303
F31.69692.7303

picture of Thiazyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 S1 F3 114.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability