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

using model chemistry: B2PLYP=FULL/cc-pV(T+d)Z

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-pV(T+d)Z
 hartrees
Energy at 0K-552.568679
Energy at 298.15K-552.569427
HF Energy-552.316930
Nuclear repulsion energy92.115849
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-pV(T+d)Z
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' 1071 1071 51.34      
2 A' 673 673 269.66      
3 A' 458 458 15.60      

Unscaled Zero Point Vibrational Energy (zpe) 1100.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1100.7 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-pV(T+d)Z
ABC
2.23541 0.22499 0.20441

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.728 0.000
S2 -0.802 -0.594 0.000
F3 1.426 0.490 0.000

Atom - Atom Distances (Å)
  N1 S2 F3
N11.54711.4458
S21.54712.4782
F31.44582.4782

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 111.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability