NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3485	2.869	7.34	A	0.9597
3395	2.945	5.61	A	0.9597
3080	3.247	22.2	A	0.9597
3073	3.254	40	A	0.9597
3069	3.258	34.1	A	0.9597
3058	3.27	6.54	A	0.9597
3056	3.272	10.2	A	0.9597
3048	3.28	1.61	A	0.9597
3042	3.287	17.2	A	0.9597
1647	6.073	102	A	0.9691
1629	6.137	7.69	A	0.9691
1603	6.239	9.92	A	0.9691
1585	6.31	28.3	A	0.9691
1522	6.569	17.9	A	0.9691
1463	6.835	13.8	A	0.9691
1456	6.87	11.1	A	0.9691
1404	7.121	35.4	A	0.9691
1377	7.264	15.4	A	0.9691
1361	7.346	0.063	A	0.9691
1285	7.785	34.1	A	0.9691
1247	8.021	1.86	A	0.9691
1215	8.228	0.408	A	0.9691
1173	8.525	0.776	A	0.9691
1162	8.608	1.57	A	0.9691
1143	8.748	0.488	A	0.9691
1120	8.929	3.83	A	0.9691
1082	9.242	5.29	A	0.9691
1041	9.604	0.82	A	0.9794
1023	9.775	7.34	A	0.9794
964.8	10.36	0.317	A	0.9794
939.1	10.65	0.557	A	0.9794
928.4	10.77	0.977	A	0.9794
874.1	11.44	2.72	A	0.9794
864.4	11.57	2.07	A	0.9794
844.9	11.84	11.2	A	0.9794
790.4	12.65	39.2	A	0.9794
785	12.74	14.6	A	0.9794
772.5	12.94	47.7	A	0.9794
730.1	13.7	15	A	0.9794
713.6	14.01	27.3	A	0.9794
681.2	14.68	217	A	0.9794
622.6	16.06	55.5	A	0.9794
573.4	17.44	1.29	A	0.9794
563.6	17.74	14.4	A	0.9794
511.7	19.54	1.14	A	0.9794
477.4	20.95	2.04	A	0.9794
468.7	21.33	0.425	A	0.9794
450.3	22.21	1.65	A	0.9794
419.1	23.86	10.4	A	0.9794
323.8	30.88	25.1	A	0.9794
273.6	36.55	7.31	A	0.9794
252.8	39.56	5.01	A	0.9794
171.8	58.22	2.19	A	0.9794
131.4	76.09	0.708	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