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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-551.773836
Energy at 298.15K-551.774494
HF Energy-551.294951
Nuclear repulsion energy98.037772
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 MP2/6-31G*
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' 1582 1492 52.75      
2 A' 664 626 211.93      
3 A' 344 325 19.31      

Unscaled Zero Point Vibrational Energy (zpe) 1295.0 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 1221.2 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 MP2/6-31G*
ABC
1.80933 0.26876 0.23400

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.418 0.000
N2 1.422 0.169 0.000
F3 -1.106 -0.874 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.44411.7007
N21.44412.7352
F31.70072.7352

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 120.647
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability