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

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-67.545256
Energy at 298.15K-67.547429
Nuclear repulsion energy86.635726
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/CEP-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' 1902 1837 368.10      
2 A' 1715 1657 345.09      
3 A' 1368 1321 224.71      
4 A' 791 764 30.55      
5 A' 663 640 24.53      
6 A' 298 288 21.69      
7 A' 224 217 0.25      
8 A" 461 445 6.30      
9 A" 131 126 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 3776.6 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 3647.0 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 B3LYP/CEP-31G*
ABC
0.39831 0.14301 0.10523

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.700 -1.067 0.000
N2 0.000 0.626 0.000
O3 0.209 -1.800 0.000
O4 1.226 0.651 0.000
O5 -0.823 1.536 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.83181.16732.58092.6056
N21.83182.43501.22671.2268
O31.16732.43502.65403.4917
O42.58091.22672.65402.2322
O52.60561.22683.49172.2322

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 113.626 N1 N2 O5 115.415
N2 N1 O3 106.453 O4 N2 O5 130.959
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.047      
2 N -0.059      
3 O 0.127      
4 O -0.058      
5 O -0.058      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.537 -2.075 0.000 2.143
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.375 0.914 0.000
y 0.914 -27.572 0.000
z 0.000 0.000 -24.115
Traceless
 xyz
x -3.532 0.914 0.000
y 0.914 -0.827 0.000
z 0.000 0.000 4.359
Polar
3z2-r28.718
x2-y2-1.804
xy0.914
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.770 -0.315 0.000
y -0.315 6.954 0.000
z 0.000 0.000 1.797


<r2> (average value of r2) Å2
<r2> 76.480
(<r2>)1/2 8.745