return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/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/cc-pVDZ
 hartrees
Energy at 0K-304.174623
Energy at 298.15K-304.176903
HF Energy-303.430981
Nuclear repulsion energy123.654569
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/cc-pVDZ
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 1413 1339 191.17      
2 A1 878 832 214.73      
3 A1 620 587 33.55      
4 B1 782 740 18.23      
5 B2 1906 1806 505.52      
6 B2 593 562 3.16      

Unscaled Zero Point Vibrational Energy (zpe) 3095.8 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 2932.6 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 CCSD/cc-pVDZ
ABC
0.44111 0.38917 0.20676

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.177
F2 0.000 0.000 1.260
O3 0.000 1.093 -0.631
O4 0.000 -1.093 -0.631

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.43701.18361.1836
F21.43702.18422.1842
O31.18362.18422.1860
O41.18362.18422.1860

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 112.559 F2 N1 O4 112.559
O3 N1 O4 134.881
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability