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

using model chemistry: MP2=FULL/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=FULL/6-31G
 hartrees
Energy at 0K-551.483582
Energy at 298.15K-551.483995
HF Energy-551.135097
Nuclear repulsion energy90.230728
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=FULL/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' 1438 1366 85.31      
2 A' 477 453 127.07      
3 A' 243 231 19.61      

Unscaled Zero Point Vibrational Energy (zpe) 1079.0 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1025.1 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 MP2=FULL/6-31G
ABC
1.62340 0.22075 0.19432

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.462 0.000
N2 1.497 0.310 0.000
F3 -1.164 -1.064 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.50441.9193
N21.50442.9945
F31.91932.9945

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 121.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability