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

using model chemistry: QCISD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-304.316486
Energy at 298.15K-304.318698
HF Energy-303.484074
Nuclear repulsion energy122.727566
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)/6-311G*
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 1354 1304        
2 A1 846 814        
3 A1 579 558        
4 B1 745 717        
5 B2 1851 1782        
6 B2 571 550        

Unscaled Zero Point Vibrational Energy (zpe) 2973.2 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 2862.6 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)/6-311G*
ABC
0.43743 0.37990 0.20332

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

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 1.276
O3 0.000 1.098 -0.637
O4 0.000 -1.098 -0.637

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.46151.18681.1868
F21.46152.20562.2056
O31.18682.20562.1952
O41.18682.20562.1952

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 112.362 F2 N1 O4 112.362
O3 N1 O4 135.275
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability