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

using model chemistry: B2PLYP/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP/6-31G*
 hartrees
Energy at 0K-379.687853
Energy at 298.15K-379.690449
HF Energy-379.370974
Nuclear repulsion energy181.868779
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 B2PLYP/6-31G*
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' 1851 1757 286.95      
2 A' 1338 1270 204.34      
3 A' 993 942 21.65      
4 A' 799 759 156.15      
5 A' 640 608 6.21      
6 A' 448 425 28.48      
7 A' 304 288 1.13      
8 A" 698 663 11.90      
9 A" 160 151 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 3615.0 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 3431.4 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 B2PLYP/6-31G*
ABC
0.39750 0.15126 0.10957

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.624 0.000
O2 -0.711 -0.720 0.000
O3 1.196 0.599 0.000
O4 -0.837 1.489 0.000
F5 0.313 -1.701 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.52081.19601.20322.3459
O21.52082.31822.21241.4177
O31.19602.31822.21892.4629
O41.20322.21242.21893.3904
F52.34591.41772.46293.3904

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 105.891 O2 N1 O3 116.640
O2 N1 O4 108.061 O3 N1 O4 135.299
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.812      
2 O -0.041      
3 O -0.320      
4 O -0.327      
5 F -0.124      


Electric dipole moments


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 4.001 -0.574 0.000
y -0.574 4.711 0.000
z 0.000 0.000 1.455


<r2> (average value of r2) Å2
<r2> 91.961
(<r2>)1/2 9.590