return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-551.913701
Energy at 298.15K-551.914447
HF Energy-551.327231
Nuclear repulsion energy100.790821
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 CCD/6-31G(2df,p)
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' 1506 1427 24.82      
2 A' 717 679 205.46      
3 A' 402 381 15.16      

Unscaled Zero Point Vibrational Energy (zpe) 1312.9 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 1243.6 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 CCD/6-31G(2df,p)
ABC
1.68811 0.29550 0.25148

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.423 0.000
N2 1.389 0.062 0.000
F3 -1.080 -0.799 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.43461.6308
N21.43462.6145
F31.63082.6145

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 116.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability