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

using model chemistry: LSDA/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 LSDA/3-21G
 hartrees
Energy at 0K-376.102092
Energy at 298.15K-376.104595
Nuclear repulsion energy177.861551
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/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' 1598 1572 134.32      
2 A' 1177 1158 185.39      
3 A' 1064 1047 15.74      
4 A' 787 774 69.03      
5 A' 616 606 0.06      
6 A' 438 431 2.05      
7 A' 255 251 0.34      
8 A" 626 615 6.98      
9 A" 170 168 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 3365.9 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 3310.7 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 LSDA/3-21G
ABC
0.37952 0.14693 0.10592

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.645 0.000
O2 -0.767 -0.754 0.000
O3 1.220 0.541 0.000
O4 -0.831 1.555 0.000
F5 0.335 -1.694 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.59481.22491.23262.3625
O21.59482.37162.30981.4485
O31.22492.37162.28852.4035
O41.23262.30982.28853.4520
F52.36251.44852.40353.4520

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 101.733 O2 N1 O3 113.867
O2 N1 O4 108.879 O3 N1 O4 137.255
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.479      
2 O -0.020      
3 O -0.201      
4 O -0.204      
5 F -0.055      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.028 0.167 0.000 0.169
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.949 0.482 0.000
y 0.482 -26.342 0.000
z 0.000 0.000 -24.200
Traceless
 xyz
x -1.678 0.482 0.000
y 0.482 -0.767 0.000
z 0.000 0.000 2.445
Polar
3z2-r24.891
x2-y2-0.607
xy0.482
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.533 -0.620 0.000
y -0.620 4.509 0.000
z 0.000 0.000 0.688


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