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

using model chemistry: MP2/aug-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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-304.509873
Energy at 298.15K-304.511991
HF Energy-303.525679
Nuclear repulsion energy121.803643
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/aug-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 1332 1269 158.01      
2 A1 779 742 196.81      
3 A1 495 472 186.53      
4 B1 739 704 8.00      
5 B2 1999 1905 314.83      
6 B2 541 515 6.70      

Unscaled Zero Point Vibrational Energy (zpe) 2942.3 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 2803.7 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/aug-cc-pVTZ
ABC
0.43540 0.36741 0.19926

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.216
F2 0.000 0.000 1.302
O3 0.000 1.100 -0.638
O4 0.000 -1.100 -0.638

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.51821.17851.1785
F21.51822.23082.2308
O31.17852.23082.2003
O41.17852.23082.2003

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 111.007 F2 N1 O4 111.007
O3 N1 O4 137.985
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability