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

using model chemistry: QCISD(TQ)/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 QCISD(TQ)/cc-pVDZ
 hartrees
Energy at 0K-551.843816
Energy at 298.15K-551.844472
HF Energy-551.315740
Nuclear repulsion energy96.423959
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 QCISD(TQ)/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' 1313 1313        
2 A' 651 651        
3 A' 352 352        

Unscaled Zero Point Vibrational Energy (zpe) 1157.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1157.4 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 QCISD(TQ)/cc-pVDZ
ABC
1.51497 0.27118 0.23001

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.451 0.000
N2 1.434 0.084 0.000
F3 -1.115 -0.867 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.48021.7266
N21.48022.7214
F31.72662.7214

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 115.916
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability