return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-304.449621
Energy at 298.15K-304.451975
HF Energy-303.535930
Nuclear repulsion energy125.530496
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 MP3/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 1433 1353 187.24      
2 A1 924 872 239.81      
3 A1 674 636 21.26      
4 B1 814 769 15.70      
5 B2 1949 1841 600.48      
6 B2 628 593 2.31      

Unscaled Zero Point Vibrational Energy (zpe) 3210.1 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 3032.6 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 MP3/cc-pVTZ
ABC
0.45167 0.40454 0.21340

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.167
F2 0.000 0.000 1.235
O3 0.000 1.080 -0.621
O4 0.000 -1.080 -0.621

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.40181.17171.1717
F21.40182.14732.1473
O31.17172.14732.1603
O41.17172.14732.1603

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 112.801 F2 N1 O4 112.801
O3 N1 O4 134.399
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability