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

using model chemistry: CID/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-31G
 hartrees
Energy at 0K-551.432833
Energy at 298.15K-551.433439
HF Energy-551.151158
Nuclear repulsion energy93.149449
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 CID/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' 1147 1073 45.72      
2 A' 638 597 131.28      
3 A' 329 308 15.69      

Unscaled Zero Point Vibrational Energy (zpe) 1057.3 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 988.8 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 CID/6-31G
ABC
1.27480 0.26157 0.21704

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.491 0.000
N2 1.463 0.038 0.000
F3 -1.138 -0.901 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.53131.7977
N21.53132.7648
F31.79772.7648

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 112.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability