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

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-333.340848
Energy at 298.15K-333.343044
Nuclear repulsion energy162.968875
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' 1921 1892 323.92      
2 A' 1786 1759 322.69      
3 A' 1395 1374 195.65      
4 A' 799 787 37.45      
5 A' 663 653 14.38      
6 A' 303 298 17.59      
7 A' 216 213 0.98      
8 A" 451 444 7.08      
9 A" 141 139 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 3837.2 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 3779.7 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/6-31+G**
ABC
0.41712 0.14645 0.10839

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 -0.715 -1.060 0.000
N2 0.000 0.630 0.000
O3 0.196 -1.762 0.000
O4 1.204 0.585 0.000
O5 -0.774 1.553 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.83511.15012.52742.6132
N21.83512.40031.20441.2041
O31.15012.40032.55463.4537
O42.52741.20442.55462.2015
O52.61321.20413.45372.2015

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 110.794 N1 N2 O5 117.072
N2 N1 O3 104.701 O4 N2 O5 132.133
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 -0.112      
2 N -0.042      
3 O 0.229      
4 O -0.040      
5 O -0.036      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.431 -1.873 0.000 1.922
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.889 0.776 0.000
y 0.776 -28.137 0.000
z 0.000 0.000 -24.702
Traceless
 xyz
x -3.470 0.776 0.000
y 0.776 -0.841 0.000
z 0.000 0.000 4.311
Polar
3z2-r28.622
x2-y2-1.752
xy0.776
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.249 -0.180 0.000
y -0.180 7.520 0.000
z 0.000 0.000 2.496


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