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(T)/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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-304.505878
Energy at 298.15K-304.508122
HF Energy-303.528425
Nuclear repulsion energy123.294490
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-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 1346 1312        
2 A1 848 827        
3 A1 601 586        
4 B1 762 742        
5 B2 1845 1799        
6 B2 577 563        

Unscaled Zero Point Vibrational Energy (zpe) 2989.3 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 2914.0 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-pVTZ
ABC
0.43935 0.38566 0.20538

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.184
F2 0.000 0.000 1.267
O3 0.000 1.095 -0.632
O4 0.000 -1.095 -0.632

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.45031.18351.1835
F21.45032.19202.1920
O31.18352.19202.1904
O41.18352.19202.1904

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 112.272 F2 N1 O4 112.272
O3 N1 O4 135.457
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability