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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-302.237941
Energy at 298.15K-302.240017
HF Energy-301.669630
Nuclear repulsion energy116.481870
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/3-21G
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 1099 1049 173.62      
2 A1 813 777 148.51      
3 A1 566 541 12.51      
4 B1 659 629 8.72      
5 B2 1786 1705 13.09      
6 B2 490 468 7.35      

Unscaled Zero Point Vibrational Energy (zpe) 2706.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2584.0 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 MP2=FULL/3-21G
ABC
0.39429 0.34211 0.18317

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.193
F2 0.000 0.000 1.345
O3 0.000 1.156 -0.672
O4 0.000 -1.156 -0.672

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.53781.25121.2512
F21.53782.32422.3242
O31.25122.32422.3121
O41.25122.32422.3121

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 112.486 F2 N1 O4 112.486
O3 N1 O4 135.027
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability