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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**
 hartrees
Energy at 0K-304.176749
Energy at 298.15K-304.178807
HF Energy-303.401564
Nuclear repulsion energy120.106792
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=FULL/6-31+G**
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 1344 1263 173.93      
2 A1 763 716 213.24      
3 A1 478 449 178.67      
4 B1 711 668 8.31      
5 B2 2033 1909 283.62      
6 B2 513 482 7.86      

Unscaled Zero Point Vibrational Energy (zpe) 2920.9 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 2743.3 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 MP2=FULL/6-31+G**
ABC
0.42492 0.35540 0.19353

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.222
F2 0.000 0.000 1.325
O3 0.000 1.114 -0.648
O4 0.000 -1.114 -0.648

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.54661.19241.1924
F21.54662.26532.2653
O31.19242.26532.2272
O41.19242.26532.2272

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 110.939 F2 N1 O4 110.939
O3 N1 O4 138.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability