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

using model chemistry: CISD/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/cc-pCVTZ
 hartrees
Energy at 0K-551.982214
Energy at 298.15K-551.982999
HF Energy-551.418000
Nuclear repulsion energy101.906783
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 CISD/cc-pCVTZ
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' 1516 1516 19.98      
2 A' 742 742 248.13      
3 A' 426 426 17.05      

Unscaled Zero Point Vibrational Energy (zpe) 1341.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1341.9 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 CISD/cc-pCVTZ
ABC
1.67670 0.30491 0.25800

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pCVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.423 0.000
N2 1.372 0.042 0.000
F3 -1.067 -0.784 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.42361.6102
N21.42362.5744
F31.61022.5744

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 115.981
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability