NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3576	2.797	50.1	A	0.9597
3560	2.809	210	A	0.9597
3100	3.225	0.231	A	0.9597
3098	3.228	0.551	A	0.9597
3093	3.233	5.64	A	0.9597
3089	3.237	0.388	A	0.9597
3080	3.247	1.01	A	0.9597
3079	3.248	1.45	A	0.9597
2777	3.6	52.9	A	0.9597
1643	6.087	254	A	0.9691
1595	6.271	128	A	0.9691
1549	6.455	46.5	A	0.9691
1510	6.62	2.74	A	0.9691
1474	6.785	282	A	0.9691
1422	7.031	38.3	A	0.9691
1406	7.11	26.9	A	0.9691
1374	7.277	234	A	0.9691
1338	7.471	64.7	A	0.9691
1330	7.517	187	A	0.9691
1279	7.818	15	A	0.9691
1274	7.846	21	A	0.9691
1233	8.113	30.8	A	0.9691
1191	8.396	64.6	A	0.9691
1175	8.514	68.2	A	0.9691
1168	8.563	37.5	A	0.9691
1132	8.83	8.63	A	0.9691
1093	9.149	87.2	A	0.9691
1082	9.246	9.23	A	0.9794
1067	9.37	18.7	A	0.9794
1024	9.768	24.4	A	0.9794
1007	9.927	1.79	A	0.9794
997.6	10.02	5.57	A	0.9794
949.9	10.53	42.7	A	0.9794
893.8	11.19	3.21	A	0.9794
866.5	11.54	27.8	A	0.9794
860.2	11.63	5.59	A	0.9794
832.1	12.02	75	A	0.9794
776.3	12.88	8.89	A	0.9794
752.4	13.29	15.4	A	0.9794
712.5	14.04	17.1	A	0.9794
694.3	14.4	9.6	A	0.9794
655.2	15.26	1.1	A	0.9794
541.3	18.47	7.44	A	0.9794
517	19.34	28.1	A	0.9794
510.9	19.57	76.1	A	0.9794
506	19.76	11.5	A	0.9794
487.1	20.53	6.19	A	0.9794
446.4	22.4	18.5	A	0.9794
426.1	23.47	14.4	A	0.9794
400	25	2.7	A	0.9794
366.2	27.31	72.3	A	0.9794
330.1	30.29	18.2	A	0.9794
252.9	39.53	9.21	A	0.9794
234.3	42.68	0.833	A	0.9794
168.9	59.19	6.36	A	0.9794
136.1	73.5	3.98	A	0.9794
70.87	141.1	0.726	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