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All results from a given calculation for FNO3 (Fluorine nitrate)

using model chemistry: MP2/CEP-121G

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-121G
 hartrees
Energy at 0K-80.821307
Energy at 298.15K-80.823267
HF Energy-80.097192
Nuclear repulsion energy93.853023
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-121G
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' 1969 1922 58.28      
2 A' 1212 1183 128.22      
3 A' 826 807 1.17      
4 A' 691 674 100.70      
5 A' 454 443 16.32      
6 A' 294 287 54.71      
7 A' 208 203 0.39      
8 A" 563 549 1.46      
9 A" 104 102 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3160.9 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 3085.1 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 MP2/CEP-121G
ABC
0.34038 0.12844 0.09325

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.718 0.000
O2 -0.804 -0.870 0.000
O3 1.254 0.670 0.000
O4 -0.897 1.603 0.000
F5 0.397 -1.805 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.77951.25441.26002.5539
O21.77952.56972.47441.5222
O31.25442.56972.34392.6190
O41.26002.47442.34393.6453
F52.55391.52222.61903.6453

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 101.055 O2 N1 O3 114.668
O2 N1 O4 107.772 O3 N1 O4 137.560
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability