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

using model chemistry: MP4=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-551.858468
Energy at 298.15K-551.859070
HF Energy-551.313543
Nuclear repulsion energy95.719209
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/cc-pVDZ
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' 1431 1381        
2 A' 606 585        
3 A' 319 308        

Unscaled Zero Point Vibrational Energy (zpe) 1177.8 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 1136.7 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/cc-pVDZ
ABC
1.66249 0.25824 0.22352

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.437 0.000
N2 1.447 0.166 0.000
F3 -1.125 -0.906 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.47201.7521
N21.47202.7863
F31.75212.7863

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 119.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability