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

using model chemistry: B3PW91/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-334.873515
Energy at 298.15K-334.875801
Nuclear repulsion energy163.878635
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(2df,p)
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' 1947 1872 344.86      
2 A' 1799 1729 324.40      
3 A' 1415 1360 237.17      
4 A' 825 793 39.11      
5 A' 690 664 17.20      
6 A' 305 294 20.78      
7 A' 228 219 1.41      
8 A" 491 472 8.06      
9 A" 149 143 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 3924.4 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 3772.9 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(2df,p)
ABC
0.42084 0.14764 0.10930

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.701 -1.059 0.000
N2 0.000 0.627 0.000
O3 0.197 -1.758 0.000
O4 1.197 0.603 0.000
O5 -0.781 1.534 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.82531.13862.52222.5935
N21.82532.39321.19701.1966
O31.13862.39322.56383.4341
O42.52221.19702.56382.1857
O52.59351.19663.43412.1857

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 111.432 N1 N2 O5 116.694
N2 N1 O3 105.333 O4 N2 O5 131.874
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.126      
2 N 0.541      
3 O -0.007      
4 O -0.319      
5 O -0.341      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.448 -1.900 0.000 1.952
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.596 0.812 0.000
y 0.812 -26.852 0.000
z 0.000 0.000 -23.778
Traceless
 xyz
x -3.282 0.812 0.000
y 0.812 -0.665 0.000
z 0.000 0.000 3.946
Polar
3z2-r27.892
x2-y2-1.745
xy0.812
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.384 -0.148 0.000
y -0.148 6.584 0.000
z 0.000 0.000 2.213


<r2> (average value of r2) Å2
<r2> 93.629
(<r2>)1/2 9.676