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

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-304.228193
Energy at 298.15K-304.230273
HF Energy-303.414762
Nuclear repulsion energy120.123891
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 MP4=FULL/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 1327 1280        
2 A1 782 755        
3 A1 486 469        
4 B1 716 691        
5 B2 1907 1840        
6 B2 515 497        

Unscaled Zero Point Vibrational Energy (zpe) 2866.3 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 2766.3 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 MP4=FULL/cc-pVDZ
ABC
0.42549 0.35572 0.19374

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.213
F2 0.000 0.000 1.323
O3 0.000 1.113 -0.651
O4 0.000 -1.113 -0.651

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.53591.19581.1958
F21.53592.26552.2655
O31.19582.26552.2258
O41.19582.26552.2258

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 111.460 F2 N1 O4 111.460
O3 N1 O4 137.081
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability