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All results from a given calculation for N2O3 (Dinitrogen trioxide)

using model chemistry: HF/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 HF/3-21G
 hartrees
Energy at 0K-331.299853
Energy at 298.15K-331.302451
Nuclear repulsion energy165.893999
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 HF/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' 1754 1588 278.67      
2 A' 1504 1362 398.55      
3 A' 1293 1171 108.17      
4 A' 838 759 5.35      
5 A' 775 702 78.08      
6 A' 419 379 55.42      
7 A' 297 269 1.54      
8 A" 577 523 19.57      
9 A" 159 144 2.05      

Unscaled Zero Point Vibrational Energy (zpe) 3808.0 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 3448.5 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 HF/3-21G
ABC
0.40631 0.16133 0.11548

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.674 -0.959 0.000
N2 0.000 0.571 0.000
O3 0.197 -1.714 0.000
O4 1.221 0.591 0.000
O5 -0.828 1.462 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.67161.15252.44702.4261
N21.67162.29351.22071.2166
O31.15252.29352.52153.3377
O42.44701.22072.52152.2265
O52.42611.21663.33772.2265

picture of Dinitrogen trioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O4 114.675 N1 N2 O5 113.343
N2 N1 O3 107.177 O4 N2 O5 131.982
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.409      
2 N 0.531      
3 O -0.215      
4 O -0.365      
5 O -0.359      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.898 -1.997 0.000 2.190
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.804 1.536 0.000
y 1.536 -29.424 0.000
z 0.000 0.000 -24.086
Traceless
 xyz
x -4.049 1.536 0.000
y 1.536 -1.979 0.000
z 0.000 0.000 6.028
Polar
3z2-r212.056
x2-y2-1.380
xy1.536
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.053 -0.682 0.000
y -0.682 5.016 0.000
z 0.000 0.000 1.009


<r2> (average value of r2) Å2
<r2> 90.560
(<r2>)1/2 9.516