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

using model chemistry: QCISD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/6-311G*
 hartrees
Energy at 0K-551.911023
Energy at 298.15K-551.911647
HF Energy-551.352721
Nuclear repulsion energy97.268450
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 QCISD(T)/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 1341 1291        
2 A' 600 578        
3 A' 349 336        

Unscaled Zero Point Vibrational Energy (zpe) 1144.7 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 1102.2 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 QCISD(T)/6-311G*
ABC
1.56625 0.27436 0.23346

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.445 0.000
N2 1.420 0.099 0.000
F3 -1.105 -0.868 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.46191.7163
N21.46192.7042
F31.71632.7042

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 116.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability