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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-548.950942
Energy at 298.15K-548.951683
HF Energy-548.568653
Nuclear repulsion energy89.393233
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 MP2/3-21G*
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' 959 912 43.94      
2 A' 767 729 90.62      
3 A' 434 413 5.80      

Unscaled Zero Point Vibrational Energy (zpe) 1080.0 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1027.4 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 MP2/3-21G*
ABC
1.96640 0.21523 0.19400

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.764 0.000
S2 -0.834 -0.586 0.000
F3 1.483 0.447 0.000

Atom - Atom Distances (Å)
  N1 S2 F3
N11.58641.5160
S21.58642.5364
F31.51602.5364

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 109.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability