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II.A.1. (XV.A.)

Listing of experimental data for N2 (Nitrogen diatomic)

Other names
Diatomic nitrogen; Dinitrogen; Molecular nitrogen; Nitrogen; Nitrogen gas; Nitrogen-14; UN 1066; UN 1977;
INChI SMILES IUPAC name
InChI=1/N2/c1-2 N#N Dinitrogen
State Conformation
1Σg D*H
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) enthalpy of formation 0.00 0.00 kJ mol-1 CODATA
Hfg(0K) enthalpy of formation 0.00 0.00 kJ mol-1 CODATA
Entropy (298.15K) entropy 191.61   J K-1 mol-1 CODATA
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.67   kJ mol-1 CODATA
Heat Capacity (298.15K) heat capacity 29.12   J K-1 mol-1 Gurvich
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σg 2359 Shim      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
2358.57 14.324 -0.00226 1.998241 0.017318 1175.778 2007Iri:389

vibrational zero-point energy: 1179.3 cm-1
Calculated vibrational frequencies for N2 (Nitrogen diatomic).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  1.99824   1979HUB/HER

Calculated rotational constants for N2 (Nitrogen diatomic).

Product of moments of inertia moments of inertia
8.436234amu Å2   1.400892E-39gm cm2

Geometric Data
picture of Nitrogen diatomic

Point Group D∞h

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rNN 1.098   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
N1 0.0000 0.0000 0.5488
N2 0.0000 0.0000 -0.5488

Atom - Atom Distances bond lengths
Distances in Å
  N1 N2
N1   1.0977
N2 1.0977  

Calculated geometries for N2 (Nitrogen diatomic).

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

Connectivity
Atom 1 Atom 2
N1 N2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 1979HUB/HER 1Σg

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
15.581 0.008 15.581   webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with D∞h symmetry there is no dipole.
Electric quadrupole moment quadrupole
Quadrupole (D Å) Reference comment
xx yy zz
0.697 0.697 -1.394 1998Gra/Imr:49 -4.65+-0.08 E-40 Cm^2

Calculated electric quadrupole moments for N2 (Nitrogen diatomic).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
1.710   1997Oln/Can:59

Calculated electric dipole polarizability for N2 (Nitrogen diatomic).

References
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squib reference DOI
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979  
1997Oln/Can:59 TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98 10.1016/S0301-0104(97)00145-6
1998Gra/Imr:49 C Graham, DA Imrie, RE Raab "Measurement of the electric quadrupole moments of CO2, CO, N2, Cl2 and BF3" Mol. Phys. 93(1), 1998, 49-56 10.1080/002689798169429
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
CODATA Cox, J.D.; Wagman, D.D.; Medvedev, V.A.CODATA Key Values for Thermodynamics. Hemisphere, New York, 1989  
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 10.1351/pac198961061027
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volume 1, NSRDS NBS-39  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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