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

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

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/6-31G**
 hartrees
Energy at 0K-304.149046
Energy at 298.15K-304.151211
HF Energy-303.396733
Nuclear repulsion energy121.328168
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/6-31G**
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 1352 1264 164.63      
2 A1 810 757 220.93      
3 A1 558 521 81.02      
4 B1 737 689 11.41      
5 B2 2013 1881 226.64      
6 B2 547 511 7.53      

Unscaled Zero Point Vibrational Energy (zpe) 3008.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2811.3 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/6-31G**
ABC
0.42750 0.37082 0.19858

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.195
F2 0.000 0.000 1.293
O3 0.000 1.110 -0.642
O4 0.000 -1.110 -0.642

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.48771.19701.1970
F21.48772.23112.2311
O31.19702.23112.2205
O41.19702.23112.2205

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 111.950 F2 N1 O4 111.950
O3 N1 O4 136.099
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability