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

using model chemistry: MP2=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-551.784348
Energy at 298.15K-551.785112
HF Energy-551.271069
Nuclear repulsion energy91.136455
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 MP2=FULL/cc-pVDZ
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' 993 944 28.31      
2 A' 729 693 177.64      
3 A' 465 442 11.00      

Unscaled Zero Point Vibrational Energy (zpe) 1093.2 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 1039.0 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 MP2=FULL/cc-pVDZ
ABC
2.17147 0.22142 0.20093

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.750 0.000
S2 -0.796 -0.624 0.000
F3 1.416 0.525 0.000

Atom - Atom Distances (Å)
  N1 S2 F3
N11.58841.4335
S21.58842.4929
F31.43352.4929

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 111.064
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability