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

using model chemistry: MP4=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 MP4=FULL/6-311G**
 hartrees
Energy at 0K-304.409730
Energy at 298.15K-304.411813
HF Energy-303.473416
Nuclear repulsion energy120.679567
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/6-311G**
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 1318 1267        
2 A1 782 752        
3 A1 479 461        
4 B1 719 691        
5 B2 1908 1834        
6 B2 526 506        

Unscaled Zero Point Vibrational Energy (zpe) 2865.9 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 2755.5 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/6-311G**
ABC
0.42897 0.35961 0.19562

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.211
F2 0.000 0.000 1.315
O3 0.000 1.108 -0.648
O4 0.000 -1.108 -0.648

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.52591.19141.1914
F21.52592.25422.2542
O31.19142.25422.2167
O41.19142.25422.2167

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 111.517 F2 N1 O4 111.517
O3 N1 O4 136.966
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability