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: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-304.151201
Energy at 298.15K-304.153423
HF Energy-303.412887
Nuclear repulsion energy122.332321
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/6-31+G**
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 1367 1292 201.41      
2 A1 841 795 246.46      
3 A1 606 573 41.04      
4 B1 748 707 13.11      
5 B2 1826 1727 546.22      
6 B2 564 533 2.48      

Unscaled Zero Point Vibrational Energy (zpe) 2975.5 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 2813.1 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/6-31+G**
ABC
0.43206 0.38016 0.20222

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.185
F2 0.000 0.000 1.276
O3 0.000 1.104 -0.637
O4 0.000 -1.104 -0.637

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.46091.19311.1931
F21.46092.20842.2084
O31.19312.20842.2088
O41.19312.20842.2088

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 135.521
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability