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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-548.752295
Energy at 298.15K-548.752860
HF Energy-548.440537
Nuclear repulsion energy93.572271
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 MP2/3-21G
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' 1304 1245 41.88      
2 A' 558 533 124.06      
3 A' 321 306 14.69      

Unscaled Zero Point Vibrational Energy (zpe) 1091.7 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1042.0 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 MP2/3-21G
ABC
1.47644 0.25229 0.21547

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.460 0.000
N2 1.476 0.120 0.000
F3 -1.148 -0.911 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.51461.7881
N21.51462.8190
F31.78812.8190

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 116.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability