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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-376.710060
Energy at 298.15K-376.712353
HF Energy-376.001212
Nuclear repulsion energy172.771043
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 MP2/3-21G*
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' 1807 1719 10.90      
2 A' 1102 1048 162.92      
3 A' 990 941 1.84      
4 A' 749 713 131.62      
5 A' 543 516 13.99      
6 A' 397 378 22.84      
7 A' 264 251 0.60      
8 A" 601 572 6.25      
9 A" 119 113 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 3285.8 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 3125.7 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 MP2/3-21G*
ABC
0.35642 0.13891 0.09995

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.667 0.000
O2 -0.812 -0.808 0.000
O3 1.245 0.570 0.000
O4 -0.841 1.599 0.000
F5 0.363 -1.728 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.68451.24881.25502.4231
O21.68452.47622.40781.4923
O31.24882.47622.32592.4617
O41.25502.40782.32593.5386
F52.42311.49232.46173.5386

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 99.234 O2 N1 O3 114.343
O2 N1 O4 109.117 O3 N1 O4 136.540
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability