NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3470	2.882	63.5	A	0.9595
3466	2.885	199	A	0.9595
3122	3.203	1.76	A	0.9595
3108	3.217	0.221	A	0.9595
3096	3.23	3.24	A	0.9595
3089	3.237	0.847	A	0.9595
3081	3.246	0.189	A	0.9595
3074	3.253	0.851	A	0.9595
2743	3.645	16	A	0.9595
1607	6.224	250	A	0.9523
1566	6.386	152	A	0.9523
1516	6.595	153	A	0.9523
1491	6.705	85.8	A	0.9523
1454	6.878	14.7	A	0.9523
1440	6.946	81.3	A	0.9523
1402	7.131	17.3	A	0.9523
1355	7.379	307	A	0.9523
1349	7.41	49.1	A	0.9523
1315	7.603	16.9	A	0.9523
1270	7.875	12.8	A	0.9523
1247	8.02	58.5	A	0.9523
1224	8.168	59.7	A	0.9523
1171	8.542	19.9	A	0.9523
1158	8.634	33.2	A	0.9523
1138	8.788	102	A	0.9523
1106	9.042	314	A	0.9523
1101	9.08	31.7	A	0.9523
1060	9.434	36.1	A	0.9563
1034	9.668	26.4	A	0.9563
1019	9.811	2.21	A	0.9563
996.5	10.03	2.14	A	0.9563
973.9	10.27	22.7	A	0.9563
966.8	10.34	57	A	0.9563
902.5	11.08	14.5	A	0.9563
892.2	11.21	7.55	A	0.9563
864.9	11.56	60.4	A	0.9563
837.6	11.94	17.8	A	0.9563
801.7	12.47	7.97	A	0.9563
726.2	13.77	13.7	A	0.9563
707.8	14.13	4.68	A	0.9563
701.6	14.25	10.2	A	0.9563
658.2	15.19	10.1	A	0.9563
544.8	18.35	44.4	A	0.9563
534.7	18.7	130	A	0.9563
506.8	19.73	15.9	A	0.9563
500.1	19.99	7.02	A	0.9563
479.5	20.85	10.6	A	0.9563
446.2	22.41	20.9	A	0.9563
413.6	24.18	18.2	A	0.9563
396.7	25.21	2.88	A	0.9563
366.7	27.27	18.4	A	0.9563
277.8	36	89.6	A	0.9563
268.1	37.3	32.8	A	0.9563
223.1	44.82	14.2	A	0.9563
173.2	57.74	3.52	A	0.9563
142.9	69.97	2.11	A	0.9563
76.6	130.5	1.61	A	0.9563

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

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