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

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G**
 hartrees
Energy at 0K-304.313963
Energy at 298.15K-304.316192
HF Energy-303.485047
Nuclear repulsion energy122.948474
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 CCSD(T)/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 1360 1312        
2 A1 851 821        
3 A1 586 565        
4 B1 750 723        
5 B2 1863 1797        
6 B2 576 556        

Unscaled Zero Point Vibrational Energy (zpe) 2992.8 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 2887.1 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 CCSD(T)/6-311G**
ABC
0.43849 0.38189 0.20412

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.184
F2 0.000 0.000 1.273
O3 0.000 1.096 -0.636
O4 0.000 -1.096 -0.636

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.45631.18581.1858
F21.45632.20082.2008
O31.18582.20082.1925
O41.18582.20082.1925

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 112.408 F2 N1 O4 112.408
O3 N1 O4 135.184
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability