NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3451	2.898	254	A	0.9595
3108	3.218	0.862	A	0.9595
3105	3.221	3.78	A	0.9595
3086	3.241	2.33	A	0.9595
3072	3.255	1.9	A	0.9595
2983	3.352	3.92	A	0.9595
2887	3.464	7.46	A	0.9595
2864	3.492	16.4	A	0.9595
2852	3.506	19.5	A	0.9595
1651	6.058	154	A	0.9523
1617	6.184	95.7	A	0.9523
1584	6.312	182	A	0.9523
1505	6.646	218	A	0.9523
1465	6.825	167	A	0.9523
1397	7.156	5.46	A	0.9523
1387	7.21	16	A	0.9523
1374	7.279	25.9	A	0.9523
1365	7.327	64.1	A	0.9523
1359	7.359	122	A	0.9523
1306	7.66	7.15	A	0.9523
1270	7.873	57.7	A	0.9523
1253	7.981	19.7	A	0.9523
1224	8.173	4.5	A	0.9523
1177	8.497	10.4	A	0.9523
1171	8.536	0.997	A	0.9523
1157	8.645	14.4	A	0.9523
1138	8.785	27.2	A	0.9523
1100	9.09	451	A	0.9523
1089	9.186	5.34	A	0.9523
1032	9.686	11.5	A	0.9563
1014	9.863	2.59	A	0.9563
944.6	10.59	26.2	A	0.9563
939	10.65	46.5	A	0.9563
890.9	11.22	11.6	A	0.9563
877.5	11.4	21.4	A	0.9563
862.3	11.6	16.8	A	0.9563
826.9	12.09	37.9	A	0.9563
784.9	12.74	0.422	A	0.9563
745.8	13.41	0.16	A	0.9563
709.2	14.1	9.15	A	0.9563
671.3	14.9	2.21	A	0.9563
625.2	15.99	3.48	A	0.9563
590.3	16.94	10	A	0.9563
576.1	17.36	67.6	A	0.9563
548.8	18.22	80.5	A	0.9563
481.6	20.77	8.99	A	0.9563
471.1	21.23	25	A	0.9563
453.5	22.05	0.799	A	0.9563
410.7	24.35	9.27	A	0.9563
382.2	26.16	25.1	A	0.9563
356.5	28.05	10.8	A	0.9563
306	32.68	0.567	A	0.9563
248.2	40.29	1.72	A	0.9563
201.6	49.6	8.12	A	0.9563
169.6	58.96	11.8	A	0.9563
90.15	110.9	0.837	A	0.9563
61.52	162.6	5.32	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