NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.171	0	A	0.9597
3152	3.172	17.45	B₂	0.9597
3128	3.197	0	B₁	0.9597
3128	3.197	0	B₃	0.9597
3105	3.22	0	A	0.9597
3104	3.221	51.92	B₁	0.9597
3103	3.222	35.51	B₂	0.9597
3103	3.223	0	B₃	0.9597
3087	3.24	0	A	0.9597
3087	3.24	20.78	B₁	0.9597
1637	6.107	0	A	0.9691
1602	6.243	667.2	B₁	0.9691
1518	6.589	89.46	B₂	0.9691
1509	6.629	0	B₃	0.9691
1489	6.717	0	A	0.9691
1450	6.894	117.1	B₂	0.9691
1442	6.935	0	B₃	0.9691
1422	7.032	95.79	B₁	0.9691
1381	7.239	19.11	B₂	0.9691
1377	7.263	0	A	0.9691
1360	7.354	0	B₃	0.9691
1286	7.778	0	B₃	0.9691
1249	8.007	6.321	B₂	0.9691
1240	8.062	0	A	0.9691
1196	8.361	36.62	B₁	0.9691
1155	8.661	0	B₃	0.9691
1124	8.9	66.19	B₂	0.9691
1096	9.125	0	B₃	0.9691
1084	9.222	0.7912	B₂	0.9691
1032	9.689	0	B₂	0.9794
1031	9.696	8.939	B₃	0.9794
997.1	10.03	0	B₁	0.9794
996.9	10.03	0	A	0.9794
989	10.11	0	A	0.9794
988.9	10.11	0.7701	B₃	0.9794
984.5	10.16	34.9	B₁	0.9794
975.2	10.25	85.32	B₁	0.9794
970.9	10.3	0	B₂	0.9794
964.1	10.37	0	A	0.9794
901.1	11.1	158.7	B₁	0.9794
824.1	12.13	0	B₂	0.9794
776.5	12.88	0	A	0.9794
773.1	12.93	92.8	B₃	0.9794
754.3	13.26	0	B₁	0.9794
709.5	14.09	0	A	0.9794
605.7	16.51	0	B₂	0.9794
585.8	17.07	18.12	B₁	0.9794
570.9	17.52	16.04	B₂	0.9794
563.2	17.76	57.81	B₃	0.9794
542.3	18.44	0	B₃	0.9794
402.5	24.84	0	B₃	0.9794
377	26.53	0	B₂	0.9794
337	29.68	0	A	0.9794
335	29.85	0	A	0.9794
325.8	30.7	2.22	B₃	0.9794
320	31.25	0	B₁	0.9794
195.6	51.11	0.345	B₂	0.9794
139.5	71.69	0	B₂	0.9794
58.08	172.2	2.476	B₃	0.9794
14.64	683	0	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS