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

using model chemistry: B3PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3PW91/6-31G**
 hartrees
Energy at 0K-334.846786
Energy at 298.15K-334.849038
Nuclear repulsion energy163.125051
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 B3PW91/6-31G**
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' 1958 1877 348.72      
2 A' 1808 1733 317.92      
3 A' 1420 1361 253.18      
4 A' 818 784 42.90      
5 A' 685 656 16.74      
6 A' 301 288 19.55      
7 A' 227 218 1.68      
8 A" 477 457 8.18      
9 A" 146 140 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 3919.7 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 3756.6 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 B3PW91/6-31G**
ABC
0.41664 0.14653 0.10841

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.705 -1.061 0.000
N2 0.000 0.628 0.000
O3 0.198 -1.766 0.000
O4 1.203 0.605 0.000
O5 -0.784 1.540 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.82981.14602.53242.6014
N21.82982.40241.20311.2026
O31.14602.40242.57523.4487
O42.53241.20312.57522.1961
O52.60141.20263.44872.1961

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 111.555 N1 N2 O5 116.635
N2 N1 O3 105.348 O4 N2 O5 131.810
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.201      
2 N 0.483      
3 O -0.052      
4 O -0.307      
5 O -0.325      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.499 -1.913 0.000 1.977
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.878 0.888 0.000
y 0.888 -27.195 0.000
z 0.000 0.000 -23.923
Traceless
 xyz
x -3.319 0.888 0.000
y 0.888 -0.795 0.000
z 0.000 0.000 4.113
Polar
3z2-r28.227
x2-y2-1.683
xy0.888
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.263 -0.255 0.000
y -0.255 6.371 0.000
z 0.000 0.000 1.757


<r2> (average value of r2) Å2
<r2> 94.383
(<r2>)1/2 9.715