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

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-334.815986
Energy at 298.15K-334.817996
HF Energy-334.815986
Nuclear repulsion energy 
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 B97D3/6-31G*
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' 1897 1860 339.83      
2 A' 1703 1669 270.87      
3 A' 1348 1321 275.16      
4 A' 785 770 58.39      
5 A' 598 587 7.14      
6 A' 269 264 11.61      
7 A' 187 183 0.17      
8 A" 411 402 4.30      
9 A" 137 134 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 3666.9 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 3595.0 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 B97D3/6-31G*
ABC
0.41020 0.13302 0.10045

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.739 -1.151 0.000
N2 0.000 0.676 0.000
O3 0.194 -1.829 0.000
O4 1.214 0.623 0.000
O5 -0.761 1.621 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.97171.15312.63962.7725
N21.97172.51261.21561.2131
O31.15312.51262.65613.5794
O42.63961.21562.65612.2133
O52.77251.21313.57942.2133

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 111.888 N1 N2 O5 116.444
N2 N1 O3 106.177 O4 N2 O5 131.668
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.177      
2 N 0.434      
3 O -0.031      
4 O -0.282      
5 O -0.299      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.469 -1.971 0.000 2.026
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.461 0.911 0.000
y 0.911 -26.556 0.000
z 0.000 0.000 -23.880
Traceless
 xyz
x -3.243 0.911 0.000
y 0.911 -0.385 0.000
z 0.000 0.000 3.629
Polar
3z2-r27.257
x2-y2-1.905
xy0.911
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.371 -0.131 0.000
y -0.131 7.155 0.000
z 0.000 0.000 1.788


<r2> (average value of r2) Å2
<r2> 100.354
(<r2>)1/2 10.018