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

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-304.503359
Energy at 298.15K-304.505725
HF Energy-303.536760
Nuclear repulsion energy125.891349
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 MP3=FULL/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 1444 1346 187.27      
2 A1 927 865 242.81      
3 A1 679 633 22.66      
4 B1 829 773 16.08      
5 B2 1966 1833 609.19      
6 B2 634 591 2.44      

Unscaled Zero Point Vibrational Energy (zpe) 3239.0 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 3020.7 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 MP3=FULL/cc-pVTZ
ABC
0.45422 0.40690 0.21463

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.167
F2 0.000 0.000 1.231
O3 0.000 1.077 -0.619
O4 0.000 -1.077 -0.619

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.39811.16821.1682
F21.39812.14102.1410
O31.16822.14102.1542
O41.16822.14102.1542

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 112.777 F2 N1 O4 112.777
O3 N1 O4 134.445
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability