NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3556	2.812	525	A	0.9597
3102	3.223	1.88	A	0.9597
3092	3.234	2.57	A	0.9597
3091	3.235	0.385	A	0.9597
3089	3.237	0.76	A	0.9597
3081	3.246	0.0813	A	0.9597
3078	3.249	0.132	A	0.9597
3077	3.25	0.356	A	0.9597
3054	3.274	1.88	A	0.9597
1622	6.164	22.7	A	0.9691
1609	6.213	533	A	0.9691
1590	6.29	389	A	0.9691
1545	6.471	30.1	A	0.9691
1499	6.672	75.8	A	0.9691
1458	6.86	2.23	A	0.9691
1452	6.887	18.3	A	0.9691
1414	7.072	8.99	A	0.9691
1384	7.225	26.5	A	0.9691
1375	7.27	101	A	0.9691
1314	7.612	543	A	0.9691
1275	7.844	28.9	A	0.9691
1261	7.928	12.5	A	0.9691
1236	8.093	37.9	A	0.9691
1221	8.187	37.9	A	0.9691
1178	8.488	63.4	A	0.9691
1168	8.56	6.58	A	0.9691
1155	8.657	64	A	0.9691
1125	8.891	21.6	A	0.9691
1027	9.737	2.72	A	0.9794
1008	9.917	0.32	A	0.9794
994.3	10.06	1.3	A	0.9794
975.4	10.25	4.16	A	0.9794
967.9	10.33	0.089	A	0.9794
951.7	10.51	1.45	A	0.9794
926.6	10.79	13.1	A	0.9794
907.1	11.02	7.32	A	0.9794
883.4	11.32	14.4	A	0.9794
811.7	12.32	36.5	A	0.9794
764.5	13.08	19.8	A	0.9794
755	13.24	10	A	0.9794
750.1	13.33	3.07	A	0.9794
719.5	13.9	3.32	A	0.9794
644.9	15.51	28.6	A	0.9794
622.3	16.07	1.04	A	0.9794
582.4	17.17	59.2	A	0.9794
561.4	17.81	26.1	A	0.9794
506.3	19.75	6.22	A	0.9794
468.5	21.34	0.922	A	0.9794
463.7	21.57	42.6	A	0.9794
430.5	23.23	3.28	A	0.9794
399.3	25.05	15.4	A	0.9794
340.4	29.38	0.251	A	0.9794
267.9	37.33	23.2	A	0.9794
210.9	47.42	0.314	A	0.9794
166.3	60.12	3.28	A	0.9794
156.3	63.98	11.2	A	0.9794
83.07	120.4	3.06	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