NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3107	3.218	27.1	A	0.9597
3099	3.227	11.6	A	0.9597
3088	3.238	39.6	A	0.9597
3087	3.24	0.261	A	0.9597
3085	3.241	7.97	A	0.9597
3079	3.248	7.66	A	0.9597
3076	3.251	20.3	A	0.9597
3074	3.253	4.85	A	0.9597
3073	3.254	0.878	A	0.9597
1568	6.376	26.7	A	0.9691
1553	6.437	221	A	0.9691
1534	6.521	114	A	0.9691
1494	6.692	49.9	A	0.9691
1480	6.758	119	A	0.9691
1464	6.832	155	A	0.9691
1442	6.935	3.82	A	0.9691
1415	7.066	65.5	A	0.9691
1401	7.14	9.14	A	0.9691
1388	7.204	1.47	A	0.9691
1348	7.421	246	A	0.9691
1315	7.605	48	A	0.9691
1278	7.827	8.26	A	0.9691
1270	7.874	1.53	A	0.9691
1259	7.94	25.6	A	0.9691
1242	8.052	12.3	A	0.9691
1206	8.293	281	A	0.9691
1180	8.475	17.5	A	0.9691
1160	8.622	1.23	A	0.9691
1098	9.11	28.6	A	0.9691
1066	9.382	9.8	A	0.9794
1032	9.692	24.8	A	0.9794
1030	9.713	20.1	A	0.9794
1029	9.719	0.0159	A	0.9794
1005	9.955	7.62	A	0.9794
990.4	10.1	0.296	A	0.9794
975.6	10.25	3.43	A	0.9794
955.1	10.47	11.9	A	0.9794
905.3	11.05	0.356	A	0.9794
897.7	11.14	0.146	A	0.9794
870.2	11.49	3.02	A	0.9794
868.8	11.51	0.947	A	0.9794
816.7	12.24	14.5	A	0.9794
787.3	12.7	36.2	A	0.9794
761	13.14	30.5	A	0.9794
742.6	13.47	0.177	A	0.9794
718.8	13.91	0.0136	A	0.9794
672.2	14.88	0.125	A	0.9794
654.6	15.28	2.6	A	0.9794
600.5	16.65	1.03	A	0.9794
578.4	17.29	9.12	A	0.9794
496.2	20.16	0.76	A	0.9794
470.2	21.27	0.127	A	0.9794
430.4	23.23	0.303	A	0.9794
415.9	24.04	34	A	0.9794
403.7	24.77	0.2	A	0.9794
384.1	26.03	0.0869	A	0.9794
370	27.03	0.117	A	0.9794
344.7	29.01	6.8	A	0.9794
260	38.46	0.297	A	0.9794
233.5	42.82	0.291	A	0.9794
199.8	50.05	0.274	A	0.9794
116.9	85.58	0.0872	A	0.9794
80.85	123.7	1.49	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