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

using model chemistry: B2PLYP=FULL/6-31G**

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/6-31G**
 hartrees
Energy at 0K-304.640985
Energy at 298.15K-304.643189
HF Energy-304.387239
Nuclear repulsion energy122.112777
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/6-31G**
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 1359 1359 181.91      
2 A1 842 842 214.79      
3 A1 588 588 39.25      
4 B1 742 742 13.29      
5 B2 1873 1873 361.06      
6 B2 557 557 4.53      

Unscaled Zero Point Vibrational Energy (zpe) 2980.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2980.5 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 B2PLYP=FULL/6-31G**
ABC
0.43243 0.37682 0.20136

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.186
F2 0.000 0.000 1.281
O3 0.000 1.104 -0.640
O4 0.000 -1.104 -0.640

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.46691.19371.1937
F21.46692.21562.2156
O31.19372.21562.2078
O41.19372.21562.2078

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 112.361 F2 N1 O4 112.361
O3 N1 O4 135.279
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability