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

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-229.252664
Energy at 298.15K 
HF Energy-228.678887
Nuclear repulsion energy66.817803
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 CCD/6-311G**
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' 1926 1840 197.78      
2 A' 856 817 191.73      
3 A' 589 563 124.02      

Unscaled Zero Point Vibrational Energy (zpe) 1685.6 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1609.9 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 CCD/6-311G**
ABC
3.24718 0.41694 0.36950

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.948 -0.556 0.000
N2 0.000 0.547 0.000
O3 1.066 0.147 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.45422.1329
N21.45421.1385
O32.13291.1385

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 110.112
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability