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

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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(T)/6-311+G(3df,2p)
 hartrees
Energy at 0K-552.077830
Energy at 298.15K-552.078496
HF Energy-551.404043
Nuclear repulsion energy99.178886
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(T)/6-311+G(3df,2p)
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' 1386 1368        
2 A' 633 625        
3 A' 365 360        

Unscaled Zero Point Vibrational Energy (zpe) 1192.2 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 1176.6 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(T)/6-311+G(3df,2p)
ABC
1.62507 0.28622 0.24336

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.433 0.000
N2 1.404 0.074 0.000
F3 -1.092 -0.827 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.44891.6671
N21.44892.6532
F31.66712.6532

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 116.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability