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

using model chemistry: MP3/cc-pV(T+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 MP3/cc-pV(T+d)Z
 hartrees
Energy at 0K-552.041445
Energy at 298.15K-552.042203
HF Energy-551.417331
Nuclear repulsion energy101.367216
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 MP3/cc-pV(T+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' 1523 1523 27.15      
2 A' 718 718 242.20      
3 A' 409 409 16.79      

Unscaled Zero Point Vibrational Energy (zpe) 1325.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1325.4 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 MP3/cc-pV(T+d)Z
ABC
1.68554 0.30010 0.25475

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.422 0.000
N2 1.379 0.054 0.000
F3 -1.073 -0.793 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.42791.6210
N21.42792.5944
F31.62102.5944

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 116.488
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability