NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1905	5.25	5.38	A	0.9097
1878	5.324	5.82	A	0.9097
1868	5.354	18.9	A	0.9097
1735	5.762	227	A	0.9097
1726	5.795	1.17e+3	A	0.9691
1689	5.919	63.4	A	0.9691
1537	6.505	1.19	A	0.9691
1533	6.523	23.8	A	0.9691
1425	7.015	118	A	0.9691
1408	7.102	27.4	A	0.9691
1372	7.288	143	A	0.9691
1353	7.392	34.5	A	0.9691
1318	7.588	13.6	A	0.9691
1300	7.695	8.93	A	0.9691
1255	7.966	12.4	A	0.9691
1240	8.063	46.4	A	0.9691
1207	8.284	86.1	A	0.9691
1174	8.515	3.67	A	0.9691
1172	8.535	8.48	A	0.9691
1149	8.705	211	A	0.9691
1097	9.113	66.7	A	0.9691
1044	9.578	5.67	A	0.9794
1002	9.977	34.1	A	0.9794
961.6	10.4	121	A	0.9794
931.6	10.73	167	A	0.9794
886.5	11.28	140	A	0.9794
833.9	11.99	184	A	0.9794
746.2	13.4	128	A	0.9794
742.2	13.47	0.026	A	0.9794
712.8	14.03	1.88	A	0.9794
670	14.93	0.243	A	0.9794
668.9	14.95	0.149	A	0.9794
662.3	15.1	5.8	A	0.9794
619.6	16.14	27.2	A	0.9794
618	16.18	1.49	A	0.9794
567	17.64	126	A	0.9794
566.3	17.66	1.52	A	0.9794
540.4	18.5	5.92	A	0.9794
538.2	18.58	0.606	A	0.9794
505.7	19.77	21.6	A	0.9794
493	20.28	10.3	A	0.9794
487.6	20.51	0.919	A	0.9794
481.9	20.75	13.9	A	0.9794
467	21.41	59.1	A	0.9794
443.8	22.53	1.36	A	0.9794
430.4	23.23	11.9	A	0.9794
415.3	24.08	40	A	0.9794
399	25.06	0.159	A	0.9794
390.9	25.58	0.0003	A	0.9794
385.8	25.92	164	A	0.9794
374	26.74	108	A	0.9794
359.9	27.79	2.73	A	0.9794
330.2	30.28	0.221	A	0.9794
323.9	30.87	125	A	0.9794
323.1	30.95	0.75	A	0.9794
272.8	36.66	239	A	0.9794
267.6	37.37	2.39	A	0.9794
262.4	38.12	0.0052	A	0.9794
229.8	43.52	0.0181	A	0.9794
221.3	45.19	109	A	0.9794
201.5	49.62	0.821	A	0.9794
189.5	52.76	0.702	A	0.9794
112.6	88.79	20.8	A	0.9794
108.9	91.85	0.0443	A	0.9794
78.26	127.8	0.573	A	0.9794
39.84	251	0.0217	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