NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1903	5.255	0.832	A₁	0.9097
1845	5.421	6.967	B₂	0.9097
1695	5.899	0.0038	B₂	0.9691
1695	5.899	13.18	A₁	0.9691
1530	6.536	3.467	A₁	0.9691
1511	6.616	80.86	B₂	0.9691
1503	6.653	6.455	A₁	0.9691
1499	6.669	0.127	B₂	0.9691
1469	6.806	0.1893	B₂	0.9691
1456	6.868	9.55	B₂	0.9691
1420	7.043	12.42	A₁	0.9691
1382	7.236	60.98	B₂	0.9691
1371	7.295	4.165	A₁	0.9691
1344	7.438	6.153	B₂	0.9691
1342	7.45	0.7753	A₁	0.9691
1281	7.809	4.405	A₁	0.9691
1278	7.826	1.972	A₁	0.9691
1278	7.827	0.0406	B₂	0.9691
1253	7.982	84	B₂	0.9691
1214	8.236	2.51	A₁	0.9691
1204	8.309	12.84	B₂	0.9691
1181	8.465	1.482	B₂	0.9691
1167	8.57	0.5969	A₁	0.9691
1067	9.372	6.938	A₁	0.9794
1047	9.548	46.49	B₂	0.9794
1040	9.619	35.09	A₁	0.9794
1003	9.968	2.003	B₂	0.9794
970.7	10.3	3.108	A₁	0.9794
930.6	10.75	5.745	B₂	0.9794
930.3	10.75	10.9	A₁	0.9794
825.7	12.11	21.68	A₁	0.9794
751.8	13.3	0.0082	B₂	0.9794
738.9	13.53	0.0894	B₁	0.9794
726	13.77	2.166	A₁	0.9794
709.9	14.09	0	A₂	0.9794
684.1	14.62	0.8862	B₁	0.9794
651.7	15.34	5.851	B₂	0.9794
632.6	15.81	0	A₂	0.9794
612.2	16.33	1.336	B₁	0.9794
608.2	16.44	28.19	A₁	0.9794
596.1	16.78	3.526	B₂	0.9794
592	16.89	0.1002	B₁	0.9794
572.7	17.46	5.146	A₁	0.9794
569.3	17.57	0	A₂	0.9794
553.3	18.07	0.1577	A₁	0.9794
532.8	18.77	4.338	B₂	0.9794
530.3	18.86	11.73	A₁	0.9794
514.3	19.44	63.59	B₂	0.9794
482.6	20.72	0.0084	B₁	0.9794
461.1	21.69	0	A₂	0.9794
442.3	22.61	9.972	B₂	0.9794
433.2	23.08	0.0086	B₁	0.9794
408.4	24.49	12.05	A₁	0.9794
407.8	24.52	0	A₂	0.9794
404.3	24.74	80.67	B₂	0.9794
398.1	25.12	8.7	A₁	0.9794
366.3	27.3	0.0474	B₁	0.9794
353.8	28.27	0	A₂	0.9794
334.5	29.89	3.226	B₂	0.9794
312.9	31.96	0.2588	B₁	0.9794
303	33	0	A₂	0.9794
282.8	35.37	137.9	A₁	0.9794
280.8	35.61	2.538	B₂	0.9794
261	38.31	6.805	A₁	0.9794
239.6	41.74	0.1984	B₁	0.9794
232.4	43.03	0.0024	B₂	0.9794
229.1	43.65	0	A₂	0.9794
228.4	43.78	0.0314	B₁	0.9794
190.7	52.43	0.2878	B₁	0.9794
185.8	53.81	0	A₂	0.9794
148.7	67.25	0.0096	A₁	0.9794
125.1	79.91	0.0128	B₁	0.9794
98.41	101.6	0	A₂	0.9794
68.96	145	0	A₂	0.9794
40.73	245.5	0.0574	B₁	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS