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

using model chemistry: B3LYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/6-31+G**
 hartrees
Energy at 0K-380.014244
Energy at 298.15K-380.016862
Nuclear repulsion energy182.177196
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 B3LYP/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 A' 1839 1773 408.16      
2 A' 1358 1309 224.10      
3 A' 993 957 46.20      
4 A' 804 776 158.03      
5 A' 646 623 3.71      
6 A' 457 440 26.47      
7 A' 293 283 2.19      
8 A" 711 685 10.41      
9 A" 160 154 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 3630.4 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 3500.4 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 B3LYP/6-31+G**
ABC
0.40075 0.15048 0.10940

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.626 0.000
O2 -0.696 -0.717 0.000
O3 1.190 0.620 0.000
O4 -0.843 1.477 0.000
F5 0.310 -1.713 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.51301.18991.19772.3599
O21.51302.31222.19911.4159
O31.18992.31222.20602.4940
O41.19772.19912.20603.3923
F52.35991.41592.49403.3923

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 107.316 O2 N1 O3 117.115
O2 N1 O4 107.875 O3 N1 O4 135.010
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.019     0.746
2 O 0.137     -0.132
3 O -0.019     -0.282
4 O -0.041     -0.291
5 F -0.095     -0.042


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.052 0.123 0.000 0.134
CHELPG        
AIM        
ESP -0.053 0.142 0.000 0.151


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.695 -0.547 -0.000
y -0.547 5.556 0.000
z -0.000 0.000 2.163


<r2> (average value of r2) Å2
<r2> 92.485
(<r2>)1/2 9.617