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

using model chemistry: MP4=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-552.172418
Energy at 298.15K-552.173020
HF Energy-551.406431
Nuclear repulsion energy97.806927
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 MP4=FULL/aug-cc-pVTZ
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 1394        
2 A' 582 564        
3 A' 330 320        

Unscaled Zero Point Vibrational Energy (zpe) 1175.1 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 1139.1 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 MP4=FULL/aug-cc-pVTZ
ABC
1.65874 0.27367 0.23491

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.434 0.000
N2 1.419 0.123 0.000
F3 -1.103 -0.866 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.45231.7050
N21.45232.7092
F31.70502.7092

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 117.978
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability