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 FNO3 (Fluorine nitrate)

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-81.195364
Energy at 298.15K-81.197814
HF Energy-80.289283
Nuclear repulsion energy99.565743
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 MP2/CEP-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1981 1881 185.35      
2 A' 1311 1245 187.16      
3 A' 958 910 9.87      
4 A' 756 718 174.54      
5 A' 604 573 18.63      
6 A' 403 383 62.98      
7 A' 280 266 1.62      
8 A" 663 630 4.89      
9 A" 149 142 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 3553.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3373.2 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 MP2/CEP-31G*
ABC
0.37986 0.14624 0.10559

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.641 0.000
O2 -0.724 -0.745 0.000
O3 1.218 0.617 0.000
O4 -0.865 1.508 0.000
F5 0.330 -1.724 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.56401.21781.22422.3881
O21.56402.37182.25711.4392
O31.21782.37182.26482.5033
O41.22422.25712.26483.4457
F52.38811.43922.50333.4457

picture of Fluorine nitrate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 F5 105.275 O2 N1 O3 116.449
O2 N1 O4 107.470 O3 N1 O4 136.081
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability