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

using model chemistry: PBEPBE/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 PBEPBE/6-31G(2df,p)
 hartrees
Energy at 0K-334.704725
Energy at 298.15K-334.706822
Nuclear repulsion energy160.258035
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 PBEPBE/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' 1869 1850 304.27      
2 A' 1705 1687 259.57      
3 A' 1342 1328 227.70      
4 A' 784 776 48.49      
5 A' 619 613 7.08      
6 A' 279 276 12.00      
7 A' 197 195 0.48      
8 A" 432 427 4.56      
9 A" 144 143 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 3685.5 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 3647.6 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 PBEPBE/6-31G(2df,p)
ABC
0.41391 0.13752 0.10323

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.740 -1.119 0.000
N2 0.000 0.661 0.000
O3 0.188 -1.801 0.000
O4 1.211 0.591 0.000
O5 -0.753 1.610 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.92711.15162.59422.7285
N21.92712.46871.21351.2113
O31.15162.46872.60143.5380
O42.59421.21352.60142.2127
O52.72851.21133.53802.2127

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 109.275 N1 N2 O5 119.008
N2 N1 O3 103.743 O4 N2 O5 131.717
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.086      
2 N 0.444      
3 O 0.028      
4 O -0.268      
5 O -0.290      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.392 -1.846 0.000 1.888
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.347 0.778 0.000
y 0.778 -26.489 0.000
z 0.000 0.000 -23.884
Traceless
 xyz
x -3.160 0.778 0.000
y 0.778 -0.373 0.000
z 0.000 0.000 3.533
Polar
3z2-r27.067
x2-y2-1.858
xy0.778
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.476 -0.078 0.000
y -0.078 7.110 0.000
z 0.000 0.000 2.247


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000