NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3108	3.218	38.5	A	0.9597
3101	3.225	21.5	A	0.9597
3095	3.231	24.5	A	0.9597
3086	3.241	6.46	A	0.9597
3081	3.245	13.9	A	0.9597
3081	3.246	2.41	A	0.9597
3073	3.254	7.3	A	0.9597
3053	3.276	9.87	A	0.9597
2891	3.459	16.3	A	0.9597
2860	3.496	305	A	0.9597
1569	6.375	25.1	A	0.9691
1560	6.411	56.4	A	0.9691
1503	6.655	420	A	0.9691
1490	6.712	4.08	A	0.9691
1468	6.813	0.723	A	0.9691
1453	6.881	42.5	A	0.9691
1433	6.976	31.4	A	0.9691
1403	7.129	16.5	A	0.9691
1381	7.242	26.1	A	0.9691
1359	7.359	6.05	A	0.9691
1345	7.433	114	A	0.9691
1294	7.727	182	A	0.9691
1292	7.74	47.6	A	0.9691
1240	8.061	21.8	A	0.9691
1212	8.25	183	A	0.9691
1178	8.488	17.2	A	0.9691
1173	8.522	53.8	A	0.9691
1114	8.977	32.9	A	0.9691
1079	9.271	13.5	A	0.9794
1029	9.72	2.62	A	0.9794
1015	9.849	3.16	A	0.9794
1010	9.903	10.9	A	0.9794
1005	9.947	11.9	A	0.9794
997.8	10.02	8.24	A	0.9794
973.1	10.28	93.4	A	0.9794
955.5	10.47	0.345	A	0.9794
901.9	11.09	65.1	A	0.9794
882.1	11.34	1.38	A	0.9794
868	11.52	3.71	A	0.9794
821.8	12.17	14.8	A	0.9794
766.8	13.04	38.6	A	0.9794
748.9	13.35	4.66	A	0.9794
692	14.45	0.027	A	0.9794
674.5	14.83	1.93	A	0.9794
584.7	17.1	12.3	A	0.9794
522.5	19.14	0.0199	A	0.9794
484.9	20.62	1.41	A	0.9794
427.8	23.38	2.12	A	0.9794
403.9	24.76	21.4	A	0.9794
370.3	27	8.06	A	0.9794
358.6	27.89	1.4	A	0.9794
344.8	29.01	7.46	A	0.9794
256.1	39.04	0.321	A	0.9794
210.2	47.58	0.117	A	0.9794
162.5	61.55	1.72	A	0.9794
106.6	93.77	3.09	A	0.9794
88.81	112.6	2.12	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