NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3594	2.783	83.9	A	0.9597
3586	2.788	122	A	0.9597
3115	3.21	1.91	A	0.9597
3103	3.223	0.529	A	0.9597
3096	3.23	1.39	A	0.9597
3081	3.246	0.783	A	0.9597
3073	3.254	3.26	A	0.9597
3070	3.257	0.621	A	0.9597
2701	3.702	29	A	0.9597
1612	6.205	62.9	A	0.9691
1578	6.337	14.8	A	0.9691
1547	6.463	41.1	A	0.9691
1515	6.602	325	A	0.9691
1465	6.824	50.2	A	0.9691
1421	7.035	32.9	A	0.9691
1399	7.149	49.2	A	0.9691
1379	7.254	223	A	0.9691
1359	7.358	47.4	A	0.9691
1316	7.596	70.9	A	0.9691
1276	7.835	4.84	A	0.9691
1234	8.101	11.5	A	0.9691
1210	8.262	15.6	A	0.9691
1176	8.507	26.3	A	0.9691
1169	8.555	165	A	0.9691
1155	8.659	240	A	0.9691
1139	8.777	18.4	A	0.9691
1131	8.839	24.2	A	0.9691
1087	9.198	34.8	A	0.9691
1080	9.26	31.5	A	0.9794
1017	9.829	0.755	A	0.9794
999.2	10.01	24.1	A	0.9794
987.6	10.13	4.54	A	0.9794
970.4	10.3	17	A	0.9794
953.1	10.49	0.534	A	0.9794
877.1	11.4	2.68	A	0.9794
840.4	11.9	54.1	A	0.9794
827.9	12.08	7.1	A	0.9794
806.8	12.39	5.29	A	0.9794
719.7	13.9	1.03	A	0.9794
704.5	14.19	23.3	A	0.9794
680.3	14.7	4.14	A	0.9794
590.2	16.94	1.16	A	0.9794
561.5	17.81	4.86	A	0.9794
539.6	18.53	5.17	A	0.9794
485.1	20.62	3.46	A	0.9794
464.2	21.54	3.57	A	0.9794
448.6	22.29	13.7	A	0.9794
423.7	23.6	2.3	A	0.9794
414.7	24.11	144	A	0.9794
386.7	25.86	0.748	A	0.9794
351	28.49	12.4	A	0.9794
292.7	34.17	0.29	A	0.9794
255.3	39.17	81.8	A	0.9794
218.9	45.68	20.8	A	0.9794
192.8	51.87	4.87	A	0.9794
117.9	84.79	1.71	A	0.9794
94.23	106.1	0.708	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