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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-548.790632
Energy at 298.15K-548.791363
HF Energy-548.445008
Nuclear repulsion energy86.755301
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/3-21G
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' 885 845 25.61      
2 A' 792 756 45.12      
3 A' 430 410 6.86      

Unscaled Zero Point Vibrational Energy (zpe) 1053.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1005.6 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/3-21G
ABC
1.81450 0.20547 0.18457

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.821 0.000
S2 -0.826 -0.657 0.000
F3 1.469 0.528 0.000

Atom - Atom Distances (Å)
  N1 S2 F3
N11.69311.4981
S21.69312.5834
F31.49812.5834

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 107.947
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability