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

using model chemistry: QCISD(T)/cc-pVTZ

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(T)/cc-pVTZ
 hartrees
Energy at 0K-304.508400
Energy at 298.15K-304.510636
HF Energy-303.527588
Nuclear repulsion energy123.092251
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(T)/cc-pVTZ
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 1340 1271        
2 A1 844 801        
3 A1 597 566        
4 B1 758 719        
5 B2 1833 1739        
6 B2 574 544        

Unscaled Zero Point Vibrational Energy (zpe) 2972.7 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2819.9 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(T)/cc-pVTZ
ABC
0.43820 0.38406 0.20467

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.185
F2 0.000 0.000 1.269
O3 0.000 1.097 -0.633
O4 0.000 -1.097 -0.633

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.45451.18461.1846
F21.45452.19602.1960
O31.18462.19602.1932
O41.18462.19602.1932

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 112.222 F2 N1 O4 112.222
O3 N1 O4 135.557
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability