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

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-302.210036
Energy at 298.15K-302.212103
HF Energy-301.673443
Nuclear repulsion energy117.332671
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 QCISD/3-21G
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 1115 1081 164.04      
2 A1 828 802 59.57      
3 A1 580 562 0.10      
4 B1 641 621 12.16      
5 B2 1330 1289 211.38      
6 B2 489 474 0.74      

Unscaled Zero Point Vibrational Energy (zpe) 2490.9 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2414.2 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 QCISD/3-21G
ABC
0.39831 0.34958 0.18618

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.180
F2 0.000 0.000 1.328
O3 0.000 1.150 -0.668
O4 0.000 -1.150 -0.668

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.50831.24951.2495
F21.50832.30402.3040
O31.24952.30402.3005
O41.24952.30402.3005

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 112.992 F2 N1 O4 112.992
O3 N1 O4 134.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability