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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-304.134392
Energy at 298.15K-304.136655
HF Energy-303.416300
Nuclear repulsion energy123.212477
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/6-31+G**
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 1408 1326 198.66      
2 A1 861 811 255.30      
3 A1 626 590 41.04      
4 B1 767 723 14.21      
5 B2 1936 1824 589.60      
6 B2 584 550 2.64      

Unscaled Zero Point Vibrational Energy (zpe) 3090.3 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 2912.0 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/6-31+G**
ABC
0.43723 0.38704 0.20530

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.179
F2 0.000 0.000 1.264
O3 0.000 1.098 -0.632
O4 0.000 -1.098 -0.632

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.44311.18761.1876
F21.44312.19092.1909
O31.18762.19092.1957
O41.18762.19092.1957

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 112.419 F2 N1 O4 112.419
O3 N1 O4 135.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability