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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-304.127498
Energy at 298.15K-304.129762
HF Energy-303.403871
Nuclear repulsion energy122.884552
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/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 1392 1310 191.08      
2 A1 885 834 206.70      
3 A1 632 595 12.08      
4 B1 762 717 16.57      
5 B2 1842 1734 462.16      
6 B2 579 545 2.69      

Unscaled Zero Point Vibrational Energy (zpe) 3046.0 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 2867.5 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 QCISD/6-31G**
ABC
0.43374 0.38657 0.20440

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.173
F2 0.000 0.000 1.263
O3 0.000 1.102 -0.635
O4 0.000 -1.102 -0.635

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.43681.19491.1949
F21.43682.19492.1949
O31.19492.19492.2045
O41.19492.19492.2045

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 112.711 F2 N1 O4 112.711
O3 N1 O4 134.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability