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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-552.283934
Energy at 298.15K-552.284621
HF Energy-551.415770
Nuclear repulsion energy99.588237
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(T)=FULL/Def2TZVPP
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' 1363 1363        
2 A' 660 660        
3 A' 374 374        

Unscaled Zero Point Vibrational Energy (zpe) 1199.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1199.0 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(T)=FULL/Def2TZVPP
ABC
1.62067 0.28990 0.24591

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.431 0.000
N2 1.402 0.057 0.000
F3 -1.090 -0.811 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.45081.6529
N21.45082.6387
F31.65292.6387

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 116.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability