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All results from a given calculation for FNS (Thionitrosyl fluoride)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-552.546883
Energy at 298.15K-552.547634
HF Energy-552.314023
Nuclear repulsion energy91.954325
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 B2PLYP=FULL/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' 1063 1016 49.37      
2 A' 682 652 270.06      
3 A' 458 438 14.39      

Unscaled Zero Point Vibrational Energy (zpe) 1101.2 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 1052.5 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 B2PLYP=FULL/cc-pVTZ
ABC
2.23041 0.22429 0.20380

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.732 0.000
S2 -0.801 -0.600 0.000
F3 1.424 0.498 0.000

Atom - Atom Distances (Å)
  N1 S2 F3
N11.55431.4426
S21.55432.4811
F31.44262.4811

picture of Thionitrosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 F3 111.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability