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

using model chemistry: B1B95/CEP-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 B1B95/CEP-31G
 hartrees
Energy at 0K-81.582300
Energy at 298.15K-81.584804
Nuclear repulsion energy98.375160
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 B1B95/CEP-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' 1687 1616 256.74      
2 A' 1262 1209 203.84      
3 A' 995 953 22.13      
4 A' 771 738 152.02      
5 A' 619 592 0.91      
6 A' 451 432 12.39      
7 A' 269 258 2.29      
8 A" 643 616 4.98      
9 A" 157 151 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 3427.3 cm-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 3281.6 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 B1B95/CEP-31G
ABC
0.37302 0.14143 0.10255

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.640 0.000
O2 -0.716 -0.746 0.000
O3 1.238 0.643 0.000
O4 -0.871 1.528 0.000
F5 0.310 -1.765 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.55941.23821.24402.4242
O21.55942.39762.27881.4459
O31.23822.39762.28722.5809
O41.24402.27882.28723.4979
F52.42421.44592.58093.4979

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 107.480 O2 N1 O3 117.505
O2 N1 O4 108.230 O3 N1 O4 134.265
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.042      
2 O 0.047      
3 O 0.066      
4 O 0.016      
5 F -0.087      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.059 0.196 0.000 0.205
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.840 0.615 0.000
y 0.615 -28.473 0.000
z 0.000 0.000 -24.943
Traceless
 xyz
x -2.131 0.615 0.000
y 0.615 -1.582 0.000
z 0.000 0.000 3.714
Polar
3z2-r27.427
x2-y2-0.366
xy0.615
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.514 -0.754 0.000
y -0.754 5.297 0.000
z 0.000 0.000 1.013


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000