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

using model chemistry: MP3/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-304.160871
Energy at 298.15K-304.163182
HF Energy-303.433675
Nuclear repulsion energy124.484743
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-pVDZ
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 1453 1377 185.56      
2 A1 900 853 220.97      
3 A1 636 603 31.11      
4 B1 795 754 19.26      
5 B2 1989 1886 526.45      
6 B2 609 578 3.19      

Unscaled Zero Point Vibrational Energy (zpe) 3191.3 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3025.0 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-pVDZ
ABC
0.44647 0.39525 0.20965

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.172
F2 0.000 0.000 1.250
O3 0.000 1.086 -0.628
O4 0.000 -1.086 -0.628

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.42171.17801.1780
F21.42172.16882.1688
O31.17802.16882.1728
O41.17802.16882.1728

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 112.738 F2 N1 O4 112.738
O3 N1 O4 134.524
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability