NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3594	2.782	83.8	A	0.9597
3556	2.813	192	A	0.9597
3112	3.214	2.08	A	0.9597
3102	3.223	0.138	A	0.9597
3088	3.239	3.21	A	0.9597
3086	3.24	0.0109	A	0.9597
3079	3.247	0.164	A	0.9597
3073	3.254	0.914	A	0.9597
2747	3.641	18.2	A	0.9597
1633	6.125	266	A	0.9691
1590	6.29	184	A	0.9691
1545	6.471	125	A	0.9691
1516	6.595	86.5	A	0.9691
1483	6.744	3.71	A	0.9691
1458	6.859	152	A	0.9691
1405	7.117	18.4	A	0.9691
1383	7.233	423	A	0.9691
1368	7.309	6.34	A	0.9691
1342	7.451	30.9	A	0.9691
1273	7.857	36.1	A	0.9691
1261	7.933	41.5	A	0.9691
1226	8.16	80.8	A	0.9691
1169	8.552	127	A	0.9691
1165	8.582	157	A	0.9691
1158	8.635	29.5	A	0.9691
1149	8.7	70.9	A	0.9691
1130	8.851	47.2	A	0.9691
1086	9.21	12.6	A	0.9691
1066	9.381	8.73	A	0.9794
1011	9.894	6.47	A	0.9794
1000	9.996	37.6	A	0.9794
982.2	10.18	13.2	A	0.9794
966.4	10.35	2.4	A	0.9794
910.3	10.99	4.36	A	0.9794
884.7	11.3	6.81	A	0.9794
862	11.6	36.9	A	0.9794
840.2	11.9	30.4	A	0.9794
804.5	12.43	6.05	A	0.9794
720.6	13.88	14.9	A	0.9794
710.8	14.07	3.45	A	0.9794
702.9	14.23	4.71	A	0.9794
657.7	15.2	8.48	A	0.9794
546.4	18.3	47.5	A	0.9794
533.4	18.75	78	A	0.9794
512.1	19.53	10	A	0.9794
499.5	20.02	10.5	A	0.9794
485	20.62	9.89	A	0.9794
443.7	22.54	16.1	A	0.9794
410.7	24.35	13.6	A	0.9794
400.1	24.99	2.9	A	0.9794
376	26.6	12.6	A	0.9794
274.8	36.39	68.9	A	0.9794
266.2	37.57	26.7	A	0.9794
226.7	44.11	9.62	A	0.9794
176.4	56.69	2.63	A	0.9794
144.7	69.11	1.95	A	0.9794
79.12	126.4	1.34	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