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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-551.774780
Energy at 298.15K-551.775547
HF Energy-551.243107
Nuclear repulsion energy91.384991
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 CCSD(T)=FULL/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' 1038 1008        
2 A' 752 730        
3 A' 458 444        

Unscaled Zero Point Vibrational Energy (zpe) 1123.8 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 1090.9 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 CCSD(T)=FULL/6-31G*
ABC
2.15644 0.22300 0.20210

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.746 0.000
S2 -0.802 -0.607 0.000
F3 1.425 0.500 0.000

Atom - Atom Distances (Å)
  N1 S2 F3
N11.57261.4459
S21.57262.4867
F31.44592.4867

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 110.870
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability