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

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G*
 hartrees
Energy at 0K-334.629349
Energy at 298.15K-334.631667
HF Energy-334.629349
Nuclear repulsion energy164.404396
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 PBE1PBE/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' 1975 1877 340.67      
2 A' 1845 1754 329.96      
3 A' 1445 1373 238.20      
4 A' 829 788 37.50      
5 A' 710 675 20.16      
6 A' 315 299 21.70      
7 A' 243 231 2.24      
8 A" 497 473 9.46      
9 A" 148 141 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 4004.0 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 3805.0 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 PBE1PBE/6-31G*
ABC
0.41865 0.15070 0.11081

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.696 -1.036 0.000
N2 0.000 0.615 0.000
O3 0.201 -1.748 0.000
O4 1.199 0.601 0.000
O5 -0.791 1.516 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.79131.14462.50352.5535
N21.79132.37141.19891.1988
O31.14462.37142.55223.4111
O42.50351.19892.55222.1899
O52.55351.19883.41112.1899

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 112.178 N1 N2 O5 115.880
N2 N1 O3 105.628 O4 N2 O5 131.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.206      
2 N 0.492      
3 O -0.059      
4 O -0.312      
5 O -0.328      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.492 -1.862 0.000 1.926
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.977 0.855 0.000
y 0.855 -27.365 0.000
z 0.000 0.000 -23.944
Traceless
 xyz
x -3.322 0.855 0.000
y 0.855 -0.904 0.000
z 0.000 0.000 4.226
Polar
3z2-r28.453
x2-y2-1.612
xy0.855
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.235 -0.296 0.000
y -0.296 6.120 0.000
z 0.000 0.000 1.750


<r2> (average value of r2) Å2
<r2> 92.797
(<r2>)1/2 9.633