return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for FNO3 (Fluorine nitrate)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-378.739924
Energy at 298.15K-378.741816
HF Energy-378.007289
Nuclear repulsion energy167.770475
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/SDD
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' 1975 1906 56.40      
2 A' 1217 1174 103.37      
3 A' 818 789 0.22      
4 A' 705 680 89.97      
5 A' 438 423 12.70      
6 A' 297 287 31.25      
7 A' 201 194 0.03      
8 A" 540 522 2.42      
9 A" 101 97 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3145.7 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 3036.5 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/SDD
ABC
0.34007 0.12709 0.09252

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.734 0.000
O2 -0.815 -0.893 0.000
O3 1.244 0.673 0.000
O4 -0.894 1.609 0.000
F5 0.413 -1.806 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.81891.24541.25102.5725
O21.81892.58642.50291.5302
O31.24542.58642.33352.6140
O41.25102.50292.33353.6561
F52.57251.53022.61403.6561

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 100.012 O2 N1 O3 113.828
O2 N1 O4 107.797 O3 N1 O4 138.376
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability