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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-304.297867
Energy at 298.15K-304.300029
HF Energy-303.480421
Nuclear repulsion energy122.019849
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 MP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1362 1294 168.17      
2 A1 815 775 206.51      
3 A1 518 492 136.57      
4 B1 748 711 10.94      
5 B2 2035 1933 276.80      
6 B2 559 531 8.17      

Unscaled Zero Point Vibrational Energy (zpe) 3018.0 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 2867.7 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 MP2/6-311G**
ABC
0.43629 0.37034 0.20031

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.204
F2 0.000 0.000 1.295
O3 0.000 1.099 -0.640
O4 0.000 -1.099 -0.640

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.49891.18231.1823
F21.49892.22532.2253
O31.18232.22532.1980
O41.18232.22532.1980

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 111.641 F2 N1 O4 111.641
O3 N1 O4 136.718
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