NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3606	2.773	51.2	A	0.9597
3571	2.8	6.93	A	0.9597
3086	3.24	10.9	A	0.9597
3078	3.249	28.4	A	0.9597
3067	3.26	13	A	0.9597
3061	3.267	6.01	A	0.9597
3042	3.287	16.8	A	0.9597
3039	3.29	19.2	A	0.9597
2770	3.611	72.6	A	0.9597
1633	6.125	11.8	A	0.9691
1573	6.359	3.93	A	0.9691
1548	6.462	50.2	A	0.9691
1475	6.781	11.5	A	0.9691
1429	6.999	33.9	A	0.9691
1406	7.11	16.9	A	0.9691
1392	7.183	0.577	A	0.9691
1381	7.24	11.3	A	0.9691
1333	7.501	58.5	A	0.9691
1301	7.683	20.6	A	0.9691
1278	7.823	133	A	0.9691
1223	8.176	12.8	A	0.9691
1218	8.214	35.1	A	0.9691
1185	8.437	58.1	A	0.9691
1170	8.544	40.2	A	0.9691
1149	8.706	17.4	A	0.9691
1142	8.754	3.61	A	0.9691
1078	9.277	32.6	A	0.9691
1073	9.321	43.7	A	0.9794
1030	9.705	47.2	A	0.9794
987.6	10.13	90.8	A	0.9794
971.9	10.29	18.9	A	0.9794
929	10.76	0.0936	A	0.9794
892.3	11.21	8.84	A	0.9794
853.2	11.72	13.8	A	0.9794
825.5	12.11	2.95	A	0.9794
793.6	12.6	19.5	A	0.9794
786.6	12.71	6.12	A	0.9794
739.7	13.52	54.8	A	0.9794
710.1	14.08	1.5	A	0.9794
692.7	14.44	1.59	A	0.9794
687	14.56	6.86	A	0.9794
599.2	16.69	5.28	A	0.9794
578.2	17.3	0.884	A	0.9794
554.7	18.03	0.946	A	0.9794
503.4	19.86	4.11	A	0.9794
492.5	20.3	6.52	A	0.9794
456.8	21.89	2.54	A	0.9794
454	22.03	4.02	A	0.9794
377.5	26.49	2.95	A	0.9794
340.1	29.4	44.1	A	0.9794
319.9	31.25	74.7	A	0.9794
254.1	39.35	1.95	A	0.9794
231.8	43.13	94	A	0.9794
225.8	44.28	20	A	0.9794
202.2	49.47	9.83	A	0.9794
129.8	77.02	4.64	A	0.9794
62.38	160.3	0.572	A	0.9794

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