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

using model chemistry: B2PLYP=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-545.726092
Energy at 298.15K-545.726698
HF Energy-545.673305
Nuclear repulsion energy93.867345
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 B2PLYP=FULL/STO-3G
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' 1163 1163 13.76      
2 A' 728 728 44.22      
3 A' 366 366 8.80      

Unscaled Zero Point Vibrational Energy (zpe) 1128.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1128.6 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 B2PLYP=FULL/STO-3G
ABC
1.07998 0.28713 0.22682

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.517 0.000
N2 1.438 -0.126 0.000
F3 -1.119 -0.821 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.57581.7447
N21.57582.6499
F31.74472.6499

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 105.774
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability