return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3LYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-335.107368
Energy at 298.15K-335.109565
HF Energy-335.107368
Nuclear repulsion energy162.068348
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 B3LYP/TZVP
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' 1940 1873 458.01      
2 A' 1695 1637 408.45      
3 A' 1369 1322 296.01      
4 A' 823 794 46.62      
5 A' 661 638 23.45      
6 A' 289 279 25.82      
7 A' 215 207 0.20      
8 A" 461 445 7.13      
9 A" 141 136 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 3795.8 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 3664.5 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 B3LYP/TZVP
ABC
0.41436 0.14125 0.10534

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.687 -1.102 0.000
N2 0.000 0.644 0.000
O3 0.206 -1.798 0.000
O4 1.201 0.664 0.000
O5 -0.806 1.535 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.87681.13232.58582.6392
N21.87682.45151.20151.2005
O31.13232.45152.65653.4830
O42.58581.20152.65652.1875
O52.63921.20053.48302.1875

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 112.427 N1 N2 O5 116.375
N2 N1 O3 106.481 O4 N2 O5 131.198
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.123      
2 N 0.064      
3 O 0.086      
4 O -0.135      
5 O -0.138      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.553 -2.351 0.000 2.415
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.068 1.040 0.000
y 1.040 -27.845 0.000
z 0.000 0.000 -24.356
Traceless
 xyz
x -3.967 1.040 0.000
y 1.040 -0.633 0.000
z 0.000 0.000 4.601
Polar
3z2-r29.201
x2-y2-2.223
xy1.040
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.921 -0.185 0.000
y -0.185 7.473 0.000
z 0.000 0.000 2.081


<r2> (average value of r2) Å2
<r2> 97.162
(<r2>)1/2 9.857