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

using model chemistry: CCSD=FULL/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/cc-pVQZ
 hartrees
Energy at 0K-552.231304
Energy at 298.15K-552.232041
HF Energy-551.430117
Nuclear repulsion energy100.706456
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/cc-pVQZ
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' 1427 1427 18.53      
2 A' 703 703 234.19      
3 A' 399 399 14.65      

Unscaled Zero Point Vibrational Energy (zpe) 1264.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1264.6 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 CCSD=FULL/cc-pVQZ
ABC
1.62497 0.29836 0.25207

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.430 0.000
N2 1.385 0.043 0.000
F3 -1.077 -0.797 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.43781.6328
N21.43782.6013
F31.63282.6013

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 115.665
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability