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

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-551.794857
Energy at 298.15K-551.795533
HF Energy-551.308028
Nuclear repulsion energy98.308716
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 CCD/6-31+G**
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' 1526 1438 46.29      
2 A' 642 605 284.07      
3 A' 368 347 21.12      

Unscaled Zero Point Vibrational Energy (zpe) 1267.9 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1194.8 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 CCD/6-31+G**
ABC
1.60597 0.27960 0.23814

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.441 0.000
N2 1.402 0.109 0.000
F3 -1.090 -0.869 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.44061.7042
N21.44062.6767
F31.70422.6767

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 116.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability