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

using model chemistry: CCSD=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-552.240167
Energy at 298.15K 
HF Energy-551.431287
Nuclear repulsion energy100.660288
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 CCSD=FULL/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/aug-cc-pVQZ
ABC
1.62017 0.29825 0.25188

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.431 0.000
N2 1.385 0.043 0.000
F3 -1.077 -0.799 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.43791.6343
N21.43792.6015
F31.63432.6015

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 115.583
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability