NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3596	2.781	96.9	A	0.9597
3587	2.788	127	A	0.9597
3113	3.212	1.07	A	0.9597
3106	3.22	0.0757	A	0.9597
3089	3.237	0.165	A	0.9597
3085	3.242	0.153	A	0.9597
3078	3.249	1.65	A	0.9597
3071	3.257	1.04	A	0.9597
2734	3.657	26	A	0.9597
1619	6.177	1.98	A	0.9691
1584	6.312	263	A	0.9691
1548	6.462	35.1	A	0.9691
1509	6.625	300	A	0.9691
1462	6.842	172	A	0.9691
1448	6.908	15.9	A	0.9691
1391	7.187	11.5	A	0.9691
1372	7.288	27	A	0.9691
1363	7.335	113	A	0.9691
1288	7.764	11.6	A	0.9691
1260	7.937	88	A	0.9691
1240	8.065	6.71	A	0.9691
1197	8.353	21	A	0.9691
1177	8.499	63.9	A	0.9691
1170	8.551	83.5	A	0.9691
1154	8.667	172	A	0.9691
1149	8.706	4.68	A	0.9691
1117	8.952	79.2	A	0.9691
1082	9.242	26	A	0.9691
1034	9.674	9.5	A	0.9794
1026	9.742	50.3	A	0.9794
1015	9.855	0.882	A	0.9794
989.3	10.11	4.58	A	0.9794
980.3	10.2	20.4	A	0.9794
964.4	10.37	1.75	A	0.9794
903.8	11.06	1.53	A	0.9794
872.2	11.47	1.09	A	0.9794
852.6	11.73	12.3	A	0.9794
776.2	12.88	36.3	A	0.9794
752.3	13.29	23.4	A	0.9794
723.5	13.82	8.17	A	0.9794
650.8	15.37	14.6	A	0.9794
603.9	16.56	3.52	A	0.9794
564.8	17.71	10.7	A	0.9794
517.6	19.32	9.66	A	0.9794
492.9	20.29	1.19	A	0.9794
463	21.6	0.544	A	0.9794
455.1	21.97	2.95	A	0.9794
411.9	24.28	9.13	A	0.9794
408	24.51	8.32	A	0.9794
394.5	25.35	136	A	0.9794
313.1	31.94	2.66	A	0.9794
286	34.97	2.16	A	0.9794
266.2	37.56	50.7	A	0.9794
233.4	42.85	45.9	A	0.9794
165.5	60.41	11.7	A	0.9794
136.3	73.38	1.93	A	0.9794
84.96	117.7	0.18	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