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

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-304.179172
Energy at 298.15K-304.181267
HF Energy-303.390819
Nuclear repulsion energy120.229758
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 MP4=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1312 1262        
2 A1 779 749        
3 A1 526 506        
4 B1 713 685        
5 B2 1878 1806        
6 B2 521 501        

Unscaled Zero Point Vibrational Energy (zpe) 2864.8 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 2754.8 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 MP4=FULL/6-31G*
ABC
0.42098 0.36266 0.19483

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.200
F2 0.000 0.000 1.308
O3 0.000 1.119 -0.648
O4 0.000 -1.119 -0.648

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.50791.20531.2053
F21.50792.25372.2537
O31.20532.25372.2376
O41.20532.25372.2376

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 111.840 F2 N1 O4 111.840
O3 N1 O4 136.319
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability