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

using model chemistry: CCSD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-304.204223
Energy at 298.15K-304.206419
HF Energy-303.425270
Nuclear repulsion energy122.198972
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 CCSD(T)/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1368 1339        
2 A1 837 819        
3 A1 562 551        
4 B1 745 729        
5 B2 1870 1831        
6 B2 559 547        

Unscaled Zero Point Vibrational Energy (zpe) 2970.5 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 2907.5 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 CCSD(T)/cc-pVDZ
ABC
0.43462 0.37549 0.20145

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.189
F2 0.000 0.000 1.284
O3 0.000 1.101 -0.640
O4 0.000 -1.101 -0.640

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.47361.18961.1896
F21.47362.21662.2166
O31.18962.21662.2023
O41.18962.21662.2023

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 112.239 F2 N1 O4 112.239
O3 N1 O4 135.523
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability