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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-551.727060
Energy at 298.15K-551.727908
HF Energy-551.247254
Nuclear repulsion energy92.748836
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 MP3/6-31G*
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' 1119 1050 31.88      
2 A' 882 828 172.06      
3 A' 491 461 4.23      

Unscaled Zero Point Vibrational Energy (zpe) 1246.1 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 1169.6 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 MP3/6-31G*
ABC
2.24118 0.22950 0.20818

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.738 0.000
S2 -0.783 -0.611 0.000
F3 1.392 0.513 0.000

Atom - Atom Distances (Å)
  N1 S2 F3
N11.55991.4104
S21.55992.4489
F31.41042.4489

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 110.968
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability