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

using model chemistry: MP3=FULL/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=FULL/6-31G
 hartrees
Energy at 0K-551.468280
Energy at 298.15K-551.469036
HF Energy-551.143819
Nuclear repulsion energy88.065576
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=FULL/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' 956 956 8.01      
2 A' 801 801 88.47      
3 A' 438 438 5.94      

Unscaled Zero Point Vibrational Energy (zpe) 1097.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1097.5 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 MP3=FULL/6-31G
ABC
2.00592 0.20749 0.18804

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.783 0.000
S2 -0.820 -0.650 0.000
F3 1.458 0.547 0.000

Atom - Atom Distances (Å)
  N1 S2 F3
N11.65151.4771
S21.65152.5737
F31.47712.5737

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 110.575
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability