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

using model chemistry: B2PLYP=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/TZVP
 hartrees
Energy at 0K-304.805544
Energy at 298.15K-304.807707
HF Energy-304.507051
Nuclear repulsion energy121.926258
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 B2PLYP=FULL/TZVP
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 1331 1270 189.67      
2 A1 819 782 229.37      
3 A1 542 517 104.85      
4 B1 727 694 10.82      
5 B2 1860 1775 453.94      
6 B2 550 525 5.06      

Unscaled Zero Point Vibrational Energy (zpe) 2914.8 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 2781.3 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 B2PLYP=FULL/TZVP
ABC
0.43811 0.36708 0.19973

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.206
F2 0.000 0.000 1.301
O3 0.000 1.097 -0.642
O4 0.000 -1.097 -0.642

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.50731.18021.1802
F21.50732.23142.2314
O31.18022.23142.1935
O41.18022.23142.1935

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 111.679 F2 N1 O4 111.679
O3 N1 O4 136.642
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability