return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-304.267268
Energy at 298.15K-304.269594
HF Energy-303.492093
Nuclear repulsion energy124.864580
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/6-311G*
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 1434 1370 197.41      
2 A1 912 871 239.14      
3 A1 657 627 28.25      
4 B1 798 762 17.72      
5 B2 1969 1881 569.76      
6 B2 620 592 3.09      

Unscaled Zero Point Vibrational Energy (zpe) 3194.8 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3051.3 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/6-311G*
ABC
0.44831 0.39867 0.21102

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.170
F2 0.000 0.000 1.244
O3 0.000 1.084 -0.625
O4 0.000 -1.084 -0.625

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.41401.17581.1758
F21.41402.16092.1609
O31.17582.16092.1684
O41.17582.16092.1684

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 112.772 F2 N1 O4 112.772
O3 N1 O4 134.455
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability