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

using model chemistry: LSDA/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 LSDA/6-31+G**
 hartrees
Energy at 0K-378.217394
Energy at 298.15K-378.220041
Nuclear repulsion energy183.785623
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 LSDA/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' 1884 1856 347.29      
2 A' 1370 1350 197.60      
3 A' 976 962 91.81      
4 A' 786 774 96.08      
5 A' 654 644 3.45      
6 A' 457 450 15.43      
7 A' 288 284 1.10      
8 A" 707 696 7.79      
9 A" 187 184 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 3654.4 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 3599.6 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 LSDA/6-31+G**
ABC
0.40393 0.15475 0.11189

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.614 0.000
O2 -0.690 -0.702 0.000
O3 1.189 0.599 0.000
O4 -0.844 1.464 0.000
F5 0.307 -1.688 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.48611.18911.19802.3220
O21.48612.28522.17191.4016
O31.18912.28522.20962.4505
O41.19802.17192.20963.3554
F52.32201.40162.45053.3554

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 107.016 O2 N1 O3 116.914
O2 N1 O4 107.552 O3 N1 O4 135.534
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.029      
2 O 0.151      
3 O -0.005      
4 O -0.025      
5 F -0.092      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.049 0.022 0.000 0.053
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.090 0.341 0.000
y 0.341 -27.838 0.000
z 0.000 0.000 -25.228
Traceless
 xyz
x -1.557 0.341 0.000
y 0.341 -1.179 0.000
z 0.000 0.000 2.736
Polar
3z2-r25.473
x2-y2-0.252
xy0.341
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.690 -0.503 0.000
y -0.503 5.713 0.000
z 0.000 0.000 2.219


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