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hj1261363982

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[求助] 關(guān)于如何查找氣態(tài)分子的熵和振動(dòng)頻率已有1人參與

我在一篇文獻(xiàn)中得知，氣態(tài)分子的熵和振動(dòng)頻率可以從NIST數(shù)據(jù)庫(kù)中查的，網(wǎng)址是http://cccbdb.nist.gov，誰(shuí)知道該網(wǎng)站怎么用嗎？本人急需，希望好心人幫忙解答一下

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1樓 2014-12-01 18:39:52

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hj1261363982

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引用回帖:

3樓: Originally posted by valenhou001 at 2014-12-02 15:23:07
你提到的這個(gè)網(wǎng)站提供了很多數(shù)據(jù)，蠻有用！
謝謝！

請(qǐng)問(wèn)你知道怎么用嗎？

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4樓2014-12-02 15:38:09

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valenhou001

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【答案】應(yīng)助回帖

★ ★
感謝參與，應(yīng)助指數(shù) +1
ljw4010: 金幣+2, 謝謝交流！ 2014-12-04 19:54:29

唉。知道了網(wǎng)站，點(diǎn)擊里面的就可以啦。
比如
"XV Entropy data"
"
Entropy data
A. All data for a given species.
"
再點(diǎn)“All data for a given species.”
輸入你想知道的氣體的化學(xué)式，比如N2,
搜索將可以得到它的有關(guān)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

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2樓2014-12-02 15:22:21

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valenhou001

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你提到的這個(gè)網(wǎng)站提供了很多數(shù)據(jù)，蠻有用！
謝謝！

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3樓2014-12-02 15:23:07

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

valenhou001

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引用回帖:

4樓: Originally posted by hj1261363982 at 2014-12-02 16:38:09
請(qǐng)問(wèn)你知道怎么用嗎？...

我暈。第2個(gè)帖子里不是大致列出使用的方法。

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5樓2014-12-02 16:37:44

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