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

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-303.783445
Energy at 298.15K-303.785521
HF Energy-303.237726
Nuclear repulsion energy117.823590
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 QCISD/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 1218 1174 166.13      
2 A1 806 776 140.31      
3 A1 560 539 10.57      
4 B1 655 631 10.89      
5 B2 1543 1487 354.75      
6 B2 496 478 0.96      

Unscaled Zero Point Vibrational Energy (zpe) 2638.9 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2542.9 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 QCISD/6-31G
ABC
0.40786 0.34528 0.18699

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.196
F2 0.000 0.000 1.339
O3 0.000 1.137 -0.667
O4 0.000 -1.137 -0.667

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.53481.23061.2306
F21.53482.30602.3060
O31.23062.30602.2733
O41.23062.30602.2733

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 112.536 F2 N1 O4 112.536
O3 N1 O4 134.929
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability