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

using model chemistry: CID/cc-pV(D+d)Z

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/cc-pV(D+d)Z
 hartrees
Energy at 0K-551.776438
Energy at 298.15K 
HF Energy-551.337392
Nuclear repulsion energy99.811755
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/cc-pV(D+d)Z
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' 1529 1529 23.09      
2 A' 709 709 231.42      
3 A' 400 400 19.38      

Unscaled Zero Point Vibrational Energy (zpe) 1318.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1318.9 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 CID/cc-pV(D+d)Z
ABC
1.65752 0.28884 0.24598

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pV(D+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.431 0.000
N2 1.390 0.089 0.000
F3 -1.081 -0.835 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.43131.6650
N21.43132.6383
F31.66502.6383

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 116.679
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability