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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-304.483542
Energy at 298.15K-304.485713
HF Energy-303.523691
Nuclear repulsion energy122.320640
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/cc-pVTZ
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 1341 1273 162.49      
2 A1 803 763 212.72      
3 A1 533 506 142.68      
4 B1 752 714 9.95      
5 B2 2003 1901 303.64      
6 B2 558 530 7.34      

Unscaled Zero Point Vibrational Energy (zpe) 2994.9 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 2843.7 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/cc-pVTZ
ABC
0.43670 0.37387 0.20143

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.204
F2 0.000 0.000 1.289
O3 0.000 1.099 -0.636
O4 0.000 -1.099 -0.636

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.49351.18041.1804
F21.49352.21692.2169
O31.18042.21692.1970
O41.18042.21692.1970

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 111.471 F2 N1 O4 111.471
O3 N1 O4 137.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability