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[求助] 关于如何查找气态分子的熵和振动频率已有1人参与

我在一篇文献中得知，气态分子的熵和振动频率可以从NIST数据库中查的，网址是http://cccbdb.nist.gov，谁知道该网站怎么用吗？本人急需，希望好心人帮忙解答一下

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1楼2014-12-01 18:39:52

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valenhou001

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ljw4010: 金币+2, 谢谢交流！ 2014-12-04 19:54:29

唉。知道了网站，点击里面的就可以啦。
比如
"XV Entropy data"
"
Entropy data
A. All data for a given species.
"
再点“All data for a given species.”
输入你想知道的气体的化学式，比如N2,
搜索将可以得到它的有关信息：
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
8.436234 amu Å2       1.400892E-39 gm 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
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
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)

Got a better number? Please email us at cccbdb@nist.gov