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

using model chemistry: CCD/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/cc-pCVDZ
 hartrees
Energy at 0K-551.787079
Energy at 298.15K-551.787921
HF Energy-551.276170
Nuclear repulsion energy92.352530
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 CCD/cc-pCVDZ
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' 1088 1088 32.76      
2 A' 838 838 157.49      
3 A' 487 487 4.77      

Unscaled Zero Point Vibrational Energy (zpe) 1206.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1206.2 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 CCD/cc-pCVDZ
ABC
2.24587 0.22710 0.20625

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pCVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.742 0.000
S2 -0.782 -0.623 0.000
F3 1.391 0.530 0.000

Atom - Atom Distances (Å)
  N1 S2 F3
N11.57291.4067
S21.57292.4602
F31.40672.4602

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 111.192
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability