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

using model chemistry: CCSD=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 CCSD=FULL/cc-pVTZ
 hartrees
Energy at 0K-304.513456
Energy at 298.15K-304.515795
HF Energy-303.534929
Nuclear repulsion energy125.167540
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=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 1408 1335 195.19      
2 A1 904 857 242.02      
3 A1 663 628 27.51      
4 B1 818 775 15.42      
5 B2 1898 1800 584.14      
6 B2 619 587 2.58      

Unscaled Zero Point Vibrational Energy (zpe) 3155.0 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 2991.3 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=FULL/cc-pVTZ
ABC
0.44948 0.40153 0.21208

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.172
F2 0.000 0.000 1.240
O3 0.000 1.083 -0.622
O4 0.000 -1.083 -0.622

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.41141.17291.1729
F21.41142.15412.1541
O31.17292.15412.1655
O41.17292.15412.1655

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 112.605 F2 N1 O4 112.605
O3 N1 O4 134.791
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability