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

using model chemistry: QCISD(T)=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 QCISD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-229.211892
Energy at 298.15K 
HF Energy-228.628654
Nuclear repulsion energy64.905807
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)=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' 1863 1787        
2 A' 783 751        
3 A' 512 491        

Unscaled Zero Point Vibrational Energy (zpe) 1579.1 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1514.4 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)=FULL/cc-pVDZ
ABC
3.11387 0.38838 0.34531

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.967 -0.611 0.000
N2 0.000 0.567 0.000
O3 1.087 0.191 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.52402.2050
N21.52401.1507
O32.20501.1507

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 110.280
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability