NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3123	3.202	7.49	A	0.9597
3107	3.219	2.68	B	0.9597
3078	3.249	12.2	A	0.9597
3077	3.25	66.3	B	0.9597
3069	3.258	58.7	A	0.9597
3067	3.261	19.8	B	0.9597
3061	3.267	13.8	A	0.9597
3061	3.267	9.16	B	0.9597
3052	3.277	0.247	A	0.9597
3050	3.278	6.51	B	0.9597
3049	3.28	3.78	A	0.9597
3048	3.281	0.0498	B	0.9597
1632	6.129	0.977	A	0.9691
1614	6.196	1.55	B	0.9691
1613	6.2	2.56	A	0.9691
1603	6.237	4.04	B	0.9691
1562	6.403	0.226	A	0.9691
1526	6.552	3.32	B	0.9691
1502	6.657	0.365	B	0.9691
1502	6.659	10	A	0.9691
1454	6.88	0.164	A	0.9691
1427	7.008	2.35	B	0.9691
1420	7.043	0.247	A	0.9691
1418	7.05	10.3	B	0.9691
1370	7.3	0.553	A	0.9691
1356	7.377	1.07	B	0.9691
1343	7.445	1.41	A	0.9691
1323	7.558	2.16	B	0.9691
1296	7.719	0.0103	A	0.9691
1248	8.015	1.47	B	0.9691
1227	8.149	11.3	A	0.9691
1211	8.255	0.269	A	0.9691
1207	8.283	0.432	B	0.9691
1191	8.398	0.118	B	0.9691
1165	8.583	1.34	A	0.9691
1156	8.654	1.69	B	0.9691
1153	8.676	0.818	A	0.9691
1146	8.724	0.551	B	0.9691
1125	8.886	2.69	B	0.9691
1101	9.081	0.927	A	0.9691
1061	9.427	1.25	A	0.9794
1043	9.59	4.57	B	0.9794
998.8	10.01	0.0065	A	0.9794
986.8	10.13	0.982	A	0.9794
966.8	10.34	0.528	B	0.9794
953.8	10.48	0.383	B	0.9794
951.7	10.51	0.0013	A	0.9794
947.8	10.55	0.12	B	0.9794
937.5	10.67	0.143	A	0.9794
935.4	10.69	4.77	B	0.9794
873.7	11.45	0.201	A	0.9794
868.4	11.52	12.2	B	0.9794
848.3	11.79	0.266	A	0.9794
838	11.93	53.4	B	0.9794
812.4	12.31	2.37	B	0.9794
803.5	12.45	3.98	A	0.9794
795.6	12.57	1.5	B	0.9794
756.3	13.22	42.7	B	0.9794
754.1	13.26	0.266	A	0.9794
746.9	13.39	19.9	B	0.9794
745.8	13.41	2.58	A	0.9794
692.6	14.44	0.435	A	0.9794
676.7	14.78	0.224	A	0.9794
671.4	14.89	7.94	B	0.9794
618.5	16.17	8.3	B	0.9794
581.8	17.19	8.23	B	0.9794
575.1	17.39	0.0264	A	0.9794
542.6	18.43	0.718	A	0.9794
516.4	19.37	0.024	A	0.9794
513.6	19.47	0.433	B	0.9794
509.8	19.61	6.33	B	0.9794
471.5	21.21	0.432	A	0.9794
431.4	23.18	0.0104	A	0.9794
431	23.2	2.57	B	0.9794
411.8	24.29	2.35	B	0.9794
371.1	26.95	0.321	A	0.9794
316.7	31.58	1.79	B	0.9794
277.4	36.05	0.0694	A	0.9794
256.7	38.96	1.06	B	0.9794
207.1	48.3	0.0202	A	0.9794
173.9	57.49	2	B	0.9794
125.8	79.47	0.176	A	0.9794
83.07	120.4	0.0014	A	0.9794
79.38	126	0.317	B	0.9794

Vibrations

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