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All results from a given calculation for FNO2 (Nitryl fluoride)

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-304.112835
Energy at 298.15K-304.115126
HF Energy-303.406748
Nuclear repulsion energy123.656865
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1430 1354 189.11      
2 A1 905 857 219.10      
3 A1 650 615 12.33      
4 B1 778 737 17.71      
5 B2 1953 1849 492.26      
6 B2 595 564 2.85      

Unscaled Zero Point Vibrational Energy (zpe) 3156.0 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 2987.2 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 CCD/6-31G*
ABC
0.43862 0.39221 0.20706

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.170
F2 0.000 0.000 1.254
O3 0.000 1.096 -0.631
O4 0.000 -1.096 -0.631

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.42351.18921.1892
F21.42352.18032.1803
O31.18922.18032.1922
O41.18922.18032.1922

picture of Nitryl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 O3 112.822 F2 N1 O4 112.822
O3 N1 O4 134.356
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability