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

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pCVDZ
 hartrees
Energy at 0K-551.815583
Energy at 298.15K-551.816340
HF Energy-551.272122
Nuclear repulsion energy91.027554
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)/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' 1008 979        
2 A' 707 686        
3 A' 455 442        

Unscaled Zero Point Vibrational Energy (zpe) 1085.1 cm-1
Scaled (by 0.9709) Zero Point Vibrational Energy (zpe) 1053.5 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)/cc-pCVDZ
ABC
2.15719 0.22104 0.20049

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pCVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.750 0.000
S2 -0.800 -0.620 0.000
F3 1.422 0.518 0.000

Atom - Atom Distances (Å)
  N1 S2 F3
N11.58661.4405
S21.58662.4959
F31.44052.4959

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 110.994
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability