NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1679	5.955	27.2	A	0.9691
1670	5.988	246	B	0.9691
1627	6.145	37.2	A	0.9691
1554	6.435	116	B	0.9691
1536	6.512	7.54	A	0.9691
1524	6.564	14	B	0.9691
1515	6.599	5.51	B	0.9691
1491	6.709	0.717	A	0.9691
1442	6.934	0.878	B	0.9691
1427	7.01	38.3	A	0.9691
1411	7.088	39.2	B	0.9691
1384	7.224	1.89	A	0.9691
1364	7.334	43.3	B	0.9691
1357	7.371	8.09	A	0.9691
1346	7.43	2.04	B	0.9691
1315	7.602	8.79	A	0.9691
1279	7.822	26.6	A	0.9691
1268	7.889	1.66	B	0.9691
1248	8.015	4.63	A	0.9691
1217	8.214	27.1	B	0.9691
1202	8.319	3.27	B	0.9691
1184	8.445	9.9	A	0.9691
1171	8.539	21.9	A	0.9691
1116	8.961	19.3	A	0.9691
1081	9.254	12.1	B	0.9794
1069	9.353	20.6	B	0.9794
1049	9.53	9.05	A	0.9794
1009	9.91	0.588	A	0.9794
956.5	10.45	127	B	0.9794
924.8	10.81	4.96	B	0.9794
822.7	12.16	9.38	A	0.9794
792.5	12.62	107	B	0.9794
774.1	12.92	0.163	A	0.9794
773.2	12.93	7.85	B	0.9794
766.9	13.04	0.905	B	0.9794
743.7	13.45	12.3	A	0.9794
743	13.46	0	A	0.9794
692.8	14.44	3.44	B	0.9794
681	14.68	0	A	0.9794
657	15.22	0.0566	B	0.9794
640	15.63	8.56	B	0.9794
607.5	16.46	47.2	B	0.9794
606.8	16.48	0	A	0.9794
603.3	16.58	2.66	A	0.9794
590.2	16.94	0.0004	B	0.9794
581.1	17.21	25.6	A	0.9794
577.8	17.31	112	B	0.9794
512.4	19.52	43	A	0.9794
510.4	19.59	0.0009	A	0.9794
509.1	19.64	1.85	B	0.9794
496	20.16	182	B	0.9794
494.7	20.21	17.2	A	0.9794
458.7	21.8	1.22	B	0.9794
443.4	22.55	20.8	B	0.9794
437.1	22.88	173	B	0.9794
434.1	23.03	0.263	A	0.9794
410.5	24.36	0	A	0.9794
408.9	24.45	158	B	0.9794
398.9	25.07	0.901	B	0.9794
394.5	25.35	0	A	0.9794
378.8	26.4	0.0261	A	0.9794
316.5	31.6	26.3	B	0.9794
314.6	31.79	7.86	B	0.9794
314.6	31.79	0	A	0.9794
293	34.13	15.9	A	0.9794
286.7	34.88	0	A	0.9794
273.6	36.55	7.44	A	0.9794
271.1	36.88	1.42	B	0.9794
251.6	39.75	9.5	B	0.9794
223.9	44.66	0	A	0.9794
153.6	65.13	0	A	0.9794
152.1	65.74	0.359	B	0.9794
118.1	84.66	0.0824	B	0.9794
69.61	143.7	0	A	0.9794
60.61	165	0.661	B	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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