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: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-304.664499
Energy at 298.15K 
HF Energy-304.402039
Nuclear repulsion energy121.289425
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 B2PLYP=FULLultrafine/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 1341 1341 192.05      
2 A1 796 796 236.42      
3 A1 541 541 99.34      
4 B1 724 724 10.68      
5 B2 1876 1876 428.35      
6 B2 535 535 4.57      

Unscaled Zero Point Vibrational Energy (zpe) 2906.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2906.7 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 B2PLYP=FULLultrafine/6-31+G**
ABC
0.43063 0.36647 0.19799

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.204
F2 0.000 0.000 1.302
O3 0.000 1.106 -0.643
O4 0.000 -1.106 -0.643

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.50551.19041.1904
F21.50552.23792.2379
O31.19042.23792.2124
O41.19042.23792.2124

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 111.682 F2 N1 O4 111.682
O3 N1 O4 136.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability