NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3537	2.827	245	A	0.9597
3103	3.223	1.11	A	0.9597
3097	3.229	3.55	A	0.9597
3085	3.241	1.61	A	0.9597
3070	3.258	1.22	A	0.9597
2998	3.335	2	A	0.9597
2902	3.446	6.02	A	0.9597
2878	3.474	13.1	A	0.9597
2868	3.487	16.5	A	0.9597
1651	6.056	237	A	0.9097
1643	6.088	119	A	0.9691
1608	6.217	125	A	0.9691
1522	6.57	182	A	0.9691
1492	6.704	289	A	0.9691
1436	6.963	121	A	0.9691
1401	7.138	13.2	A	0.9691
1385	7.218	0.948	A	0.9691
1377	7.261	54.3	A	0.9691
1359	7.358	58.8	A	0.9691
1310	7.634	48.7	A	0.9691
1289	7.757	77.9	A	0.9691
1252	7.984	3.74	A	0.9691
1220	8.195	3.87	A	0.9691
1183	8.45	8.43	A	0.9691
1170	8.548	4.11	A	0.9691
1159	8.625	214	A	0.9691
1140	8.775	142	A	0.9691
1133	8.823	18	A	0.9691
1097	9.113	17.6	A	0.9691
1035	9.664	10.9	A	0.9794
1004	9.963	2.28	A	0.9794
938.1	10.66	21.2	A	0.9794
935.8	10.69	39.5	A	0.9794
891.7	11.21	8.74	A	0.9794
886.3	11.28	24.7	A	0.9794
869.2	11.5	6.71	A	0.9794
826.2	12.1	29.2	A	0.9794
782.9	12.77	0.564	A	0.9794
753.9	13.26	0.596	A	0.9794
718	13.93	9.62	A	0.9794
676.3	14.79	0.92	A	0.9794
626.2	15.97	2.72	A	0.9794
587.8	17.01	11.3	A	0.9794
580.1	17.24	66	A	0.9794
548.5	18.23	42.7	A	0.9794
483.8	20.67	8.99	A	0.9794
473.5	21.12	14	A	0.9794
457.6	21.85	1.49	A	0.9794
414.4	24.13	7.86	A	0.9794
386	25.91	21.6	A	0.9794
352.5	28.37	9.72	A	0.9794
300.5	33.28	0.388	A	0.9794
254.3	39.32	1.67	A	0.9794
193.9	51.57	6.56	A	0.9794
168.9	59.22	10.1	A	0.9794
89.01	112.3	0.553	A	0.9794
66.81	149.7	4.31	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