National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/cc-pVTZ
Energy at 0K-333.464789
Energy at 298.15K-333.458948
Nuclear repulsion energy163.878234
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 LSDA/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 1916 1894 314.20
2 A' 1776 1756 307.73
3 A' 1389 1373 221.30
4 A' 814 805 45.60
5 A' 670 662 12.56
6 A' 308 304 16.18
7 A' 216 213 0.95
8 A" 453 448 6.97
9 A" 148 147 0.32

Unscaled Zero Point Vibrational Energy (zpe) 3845.3 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 3801.1 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 LSDA/cc-pVTZ
0.42496 0.14679 0.10910

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.714 -1.068 0.000
N2 0.000 0.635 0.000
O3 0.193 -1.753 0.000
O4 1.193 0.577 0.000
O5 -0.761 1.555 0.000

Atom - Atom Distances (Å)

  N1 N2 O3 O4 O5

picture of Dinitrogen trioxide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O4 109.964 N1 N2 O5 117.632
N2 N1 O3 104.315 O4 N2 O5 132.404
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N 0.072      
2 N 0.195      
3 O 0.063      
4 O -0.167      
5 O -0.163      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  -0.402 -1.767 0.000 1.812

Electric Quadrupole moment
Quadrupole components in D Å

x -29.276 0.847 0.000
y 0.847 -27.437 0.000
z 0.000 0.000 -24.201
x -3.457 0.847 0.000
y 0.847 -0.699 0.000
z 0.000 0.000 4.156

Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 4.605 -0.239 0.000
y -0.239 6.812 0.000
z 0.000 0.000 2.124

<r2> (averge value of r2) Å2

<r2> 0.000
(<r2>)1/2 0.000