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All results from a given calculation for FNO (Nitrosyl fluoride)

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-229.431087
Energy at 298.15K 
HF Energy-228.704855
Nuclear repulsion energy65.597169
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 QCISD(T)/cc-pVTZ
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' 1843 1749        
2 A' 800 759        
3 A' 545 517        

Unscaled Zero Point Vibrational Energy (zpe) 1594.1 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1512.2 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 QCISD(T)/cc-pVTZ
ABC
3.16395 0.39799 0.35352

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.958 -0.597 0.000
N2 0.000 0.561 0.000
O3 1.078 0.181 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.50292.1792
N21.50291.1427
O32.17921.1427

picture of Nitrosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 O3 110.173
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability