NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3527	2.836	90.4	A	0.9595
3086	3.241	3.31	A	0.9595
3081	3.246	43.4	A	0.9595
3070	3.257	25.8	A	0.9595
3065	3.262	44	A	0.9595
3062	3.265	19.6	A	0.9595
3050	3.278	0.578	A	0.9595
3045	3.284	8.38	A	0.9595
3041	3.289	3.45	A	0.9595
1582	6.319	5.93	A	0.9523
1570	6.371	5.04	A	0.9523
1517	6.591	15.7	A	0.9523
1498	6.677	8.55	A	0.9523
1468	6.813	10.2	A	0.9523
1440	6.943	2.21	A	0.9523
1418	7.053	4.81	A	0.9523
1373	7.285	6.19	A	0.9523
1348	7.416	13.9	A	0.9523
1335	7.489	0.234	A	0.9523
1264	7.913	11.9	A	0.9523
1257	7.959	6.41	A	0.9523
1212	8.251	21.1	A	0.9523
1191	8.399	7.47	A	0.9523
1165	8.586	61.3	A	0.9523
1160	8.623	29.4	A	0.9523
1141	8.763	25.8	A	0.9523
1116	8.958	108	A	0.9523
1069	9.354	129	A	0.9523
1014	9.857	2.23	A	0.9563
980.1	10.2	0.0011	A	0.9563
962.6	10.39	0.462	A	0.9563
940.7	10.63	4.01	A	0.9563
937.9	10.66	1.6	A	0.9563
909.2	11	3.54	A	0.9563
874.8	11.43	6.95	A	0.9563
841.7	11.88	40	A	0.9563
806.1	12.41	37.2	A	0.9563
756.6	13.22	0.0027	A	0.9563
749.8	13.34	0.251	A	0.9563
741.3	13.49	24.1	A	0.9563
719.2	13.9	2.58	A	0.9563
647.9	15.43	3.6	A	0.9563
630.5	15.86	2.52	A	0.9563
582.2	17.17	19.6	A	0.9563
535.7	18.67	26.5	A	0.9563
512.2	19.52	0.117	A	0.9563
506.6	19.74	2.51	A	0.9563
468	21.37	11.3	A	0.9563
430.5	23.23	0.554	A	0.9563
406.5	24.6	3.31	A	0.9563
331.8	30.14	1.7	A	0.9563
319.5	31.3	58.8	A	0.9563
255.7	39.11	89.8	A	0.9563
201.9	49.53	13.2	A	0.9563
157.5	63.49	3.05	A	0.9563
156.8	63.77	19.3	A	0.9563
87.89	113.8	0.557	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