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

using model chemistry: CCSD=FULL/cc-pCVDZ

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-pCVDZ
 hartrees
Energy at 0K-552.119693
Energy at 298.15K-552.120392
HF Energy-551.321913
Nuclear repulsion energy97.560896
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-pCVDZ
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' 1374 1374 18.69      
2 A' 679 679 194.99      
3 A' 369 369 15.90      

Unscaled Zero Point Vibrational Energy (zpe) 1211.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1211.1 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-pCVDZ
ABC
1.54492 0.27806 0.23564

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.446 0.000
N2 1.419 0.078 0.000
F3 -1.103 -0.853 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.46541.7042
N21.46542.6883
F31.70422.6883

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 115.820
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability