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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-304.771316
Energy at 298.15K-304.773516
HF Energy-304.475207
Nuclear repulsion energy122.482996
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 B2PLYP=FULL/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 1354 1354 187.12      
2 A1 835 835 219.53      
3 A1 562 562 80.75      
4 B1 749 749 13.20      
5 B2 1885 1885 417.98      
6 B2 563 563 5.01      

Unscaled Zero Point Vibrational Energy (zpe) 2973.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2973.9 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 B2PLYP=FULL/6-311G**
ABC
0.43897 0.37434 0.20204

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.196
F2 0.000 0.000 1.287
O3 0.000 1.096 -0.638
O4 0.000 -1.096 -0.638

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.48331.18161.1816
F21.48332.21562.2156
O31.18162.21562.1913
O41.18162.21562.1913

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 111.990 F2 N1 O4 111.990
O3 N1 O4 136.020
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability