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

using model chemistry: B3LYP/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 B3LYP/6-31G**
 hartrees
Energy at 0K-334.975596
Energy at 298.15K-334.977807
Nuclear repulsion energy162.110305
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 B3LYP/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' 1938 1862 358.10      
2 A' 1762 1693 312.07      
3 A' 1395 1340 260.96      
4 A' 809 777 44.80      
5 A' 667 641 15.40      
6 A' 294 283 19.02      
7 A' 219 210 1.62      
8 A" 463 445 7.68      
9 A" 147 141 0.51      

Unscaled Zero Point Vibrational Energy (zpe) 3846.9 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 3696.1 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 B3LYP/6-31G**
ABC
0.41364 0.14373 0.10667

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.712 -1.078 0.000
N2 0.000 0.636 0.000
O3 0.197 -1.779 0.000
O4 1.208 0.610 0.000
O5 -0.782 1.556 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.85621.14782.55642.6349
N21.85622.42261.20811.2073
O31.14782.42262.59333.4752
O42.55641.20812.59332.2033
O52.63491.20733.47522.2033

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 111.314 N1 N2 O5 117.065
N2 N1 O3 105.044 O4 N2 O5 131.621
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.199      
2 N 0.475      
3 O -0.048      
4 O -0.305      
5 O -0.321      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.523 -1.984 0.000 2.051
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.920 0.945 0.000
y 0.945 -27.178 0.000
z 0.000 0.000 -23.953
Traceless
 xyz
x -3.355 0.945 0.000
y 0.945 -0.741 0.000
z 0.000 0.000 4.096
Polar
3z2-r28.193
x2-y2-1.743
xy0.945
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.274 -0.222 0.000
y -0.222 6.545 0.000
z 0.000 0.000 1.751


<r2> (average value of r2) Å2
<r2> 95.711
(<r2>)1/2 9.783