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

using model chemistry: BLYP/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 BLYP/6-31G
 hartrees
Energy at 0K-334.850342
Energy at 298.15K-334.852205
Nuclear repulsion energy154.310168
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 BLYP/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' 1672 1660 283.23      
2 A' 1470 1458 179.10      
3 A' 1187 1178 229.89      
4 A' 721 716 46.45      
5 A' 550 546 7.65      
6 A' 260 258 8.76      
7 A' 164 163 0.07      
8 A" 387 384 1.89      
9 A" 130 129 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 3270.6 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 3245.8 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 BLYP/6-31G
ABC
0.38162 0.12705 0.09532

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.754 -1.170 0.000
N2 0.000 0.688 0.000
O3 0.201 -1.878 0.000
O4 1.259 0.646 0.000
O5 -0.801 1.653 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N12.00531.18912.71112.8239
N22.00532.57441.25961.2542
O31.18912.57442.73723.6712
O42.71111.25962.73722.2928
O52.82391.25423.67122.2928

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 110.174 N1 N2 O5 118.240
N2 N1 O3 104.482 O4 N2 O5 131.585
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.232      
2 N 0.279      
3 O -0.073      
4 O -0.215      
5 O -0.222      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.545 -1.793 0.000 1.874
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.892 1.477 0.000
y 1.477 -27.664 0.000
z 0.000 0.000 -24.302
Traceless
 xyz
x -3.908 1.477 0.000
y 1.477 -0.567 0.000
z 0.000 0.000 4.475
Polar
3z2-r28.950
x2-y2-2.228
xy1.477
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.519 -0.289 0.000
y -0.289 7.320 0.000
z 0.000 0.000 1.420


<r2> (average value of r2) Å2
<r2> 98.376
(<r2>)1/2 9.918