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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-304.138210
Energy at 298.15K-304.140366
HF Energy-303.396266
Nuclear repulsion energy121.232655
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 MP2/6-31G*
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 1350 1273 165.05      
2 A1 810 764 220.33      
3 A1 557 525 80.28      
4 B1 733 691 11.33      
5 B2 2010 1895 224.28      
6 B2 546 515 7.52      

Unscaled Zero Point Vibrational Energy (zpe) 3002.5 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2831.4 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 MP2/6-31G*
ABC
0.42692 0.37016 0.19826

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.195
F2 0.000 0.000 1.294
O3 0.000 1.111 -0.643
O4 0.000 -1.111 -0.643

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.48891.19791.1979
F21.48892.23302.2330
O31.19792.23302.2220
O41.19792.23302.2220

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 111.961 F2 N1 O4 111.961
O3 N1 O4 136.078
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability