return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for FNS (Thionitrosyl fluoride)

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-551.761110
Energy at 298.15K-551.761863
HF Energy-551.242129
Nuclear repulsion energy91.132476
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)/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' 1034 992        
2 A' 734 704        
3 A' 451 432        

Unscaled Zero Point Vibrational Energy (zpe) 1109.4 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 1064.3 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)/6-31G*
ABC
2.13884 0.22183 0.20098

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.747 0.000
S2 -0.805 -0.606 0.000
F3 1.432 0.496 0.000

Atom - Atom Distances (Å)
  N1 S2 F3
N11.57421.4538
S21.57422.4939
F31.45382.4939

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 110.833
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability