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Experimental data for N2O3 (Dinitrogen trioxide)

21 03 31 15 55
Other names
Dinitrogen trioxide; Nitrogen oxide; Nitrogen oxide (N2O3);
INChI INChIKey SMILES IUPAC name
InChI=1S/N2O3/c3-1-2(4)5 LZDSILRDTDCIQT-UHFFFAOYSA-N O=N(N=O)=O
State Conformation
1A' CS

Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to

298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) 86.63 1.00 kJ mol-1 Gurvich
Hfg(0K) 91.20 1.00 kJ mol-1 Gurvich
Entropy (298.15K) 314.73 J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) 17.12 kJ mol-1 Gurvich
Heat Capacity (298.15K) 72.73 J K-1 mol-1 Gurvich

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm-1)

Frequency Intensity
Mode Number Symmetry Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A' 1832 1994sti/pap:2910
2 A' 1652 1994sti/pap:2910
3 A' 1305 1994sti/pap:2910
4 A' 773 1994sti/pap:2910
5 A' 627 1994sti/pap:2910
6 A' 241 1994sti/pap:2910
7 A' 205 1994sti/pap:2910
8 A" 414 1994sti/pap:2910
9 A" 63 1979HUB/HER

vibrational zero-point energy: 3556.0 cm-1 (from fundamental vibrations)

Calculated vibrational frequencies for N2O3 (Dinitrogen trioxide).

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
A B C reference comment
0.41543 0.14098 0.10517 1988Che/Smi:843

Calculated rotational constants for N2O3 (Dinitrogen trioxide).

Product of moments of inertia
777717.7 amu3Å6 3.56114751496725E-114 gm3 cm6

Geometric Data

Point Group Cs

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Connectivity
Description Value unc. Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rNO 1.142 1 3 1988Che/Smi:843 NO end
rNN 1.864 1 2 1988Che/Smi:843
rNO 1.202 2 4 1988Che/Smi:843 NO2 end cis to NO
rNO 1.217 2 5 1988Che/Smi:843 NO2 end trans to NO
aNNO 105.5 2 1 3 1988Che/Smi:843 NO end
aNNO 112.72 1 2 4 1988Che/Smi:843 NO2 end cis to NO
aNNO 117.47 1 2 5 1988Che/Smi:843 NO2 end trans to NO
aONO 129.82 4 2 5 1988Che/Smi:843
dONNO 0 3 1 2 4 by symmetry

Cartesians
Atom x (Å) y (Å) z (Å)
N1 -0.7028 -1.0958 0.0000
N2 0.0000 0.6307 0.0000
O3 0.2014 -1.7934 0.0000
O4 1.2019 0.6426 0.0000
O5 -0.7885 1.5577 0.0000

Atom - Atom Distances

Distances in Å
N1 N2 O3 O4 O5
N1 1.8640 1.1420 2.5788 2.6549
N2 1.8640 2.4324 1.2020 1.2170
O3 1.1420 2.4324 2.6334 3.4942
O4 2.5788 1.2020 2.6334 2.1907
O5 2.6549 1.2170 3.4942 2.1907

Calculated geometries for N2O3 (Dinitrogen trioxide).

Experimental Bond Angles (degrees) from cartesians

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O4 112.720 N1 N2 O5 117.470
N2 N1 O3 105.500 O4 N2 O5 129.810

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
N-N 1
N=O 3

Connectivity
Atom 1 Atom 2
N1 N2
N1 O3
N2 O4
N2 O5

Electronic energy levels (cm-1)

Energy (cm-1) Degeneracy reference description
0 1 1A'

Dipole, Quadrupole and Polarizability

Electric dipole moment
Dipole
State Conf Exp. Point Components
State Config (Debye) Reference comment
description description min. Group
x y z total dipole quadrupole
µ =2.052± 0.007 µb=0.541±
1 1 1A' Cs True 2.122 1974Hel/Hel(II/6) a Cs 2 3
0.007 µ=2.122± 0.010

Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with

Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for N2O3 (Dinitrogen trioxide).
Electric quadrupole moment
Quadrupole (D Å) Components
State Config State description Conf description Exp. min. Reference comment Point Group
xx yy zz dipole quadrupole
1 1 1A' Cs True Cs 2 3

Calculated electric quadrupole moments for N2O3 (Dinitrogen trioxide).

References
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Please address comments about this page to cccbdb@nist.gov.
squib reference DOI

Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein:

1974Hel/Hel(II/6)
Group II: Volume 6 Molecular Constants from Microwave, 10.1007/b19951
Molecular Beam, and Electron Spin Resonance Spectroscopy
Springer-Verlag. Berlin. 1974.
Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular
1979HUB/HER Structure. IV. Constants of Diatomic Molecules, Van Nostrand 10.1007/978-1-4757-0961-2

Reinhold Co., 1979

Chewter, L.; Smith, I.; Yarwood, G. "A high resolution FTIR
1988Che/Smi:843 spectroscopid study of the n(nu)1 (n = 1-4) bands of N2O3." 10.1080/00268978800100601

Molecular Physics. 63, 843-864 (1988)

1994sti/pap:2910
Andras Stirling, Imre Papai, Janos Mink "Density functional 10.1063/1.466433
study of nitorgen oxides" J. Chem. Phys. 100(4), 2910, 1994
Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic
Gurvich Properties of Individual Substances, Fouth Edition,
Hemisphere Pub. Co., New York, 1989

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