NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3112	3.214	0.376	A	0.9595
3098	3.228	0.357	A	0.9595
3088	3.238	0.139	A	0.9595
3086	3.24	0.52	A	0.9595
3084	3.242	0.0547	A	0.9595
3071	3.256	1.29	A	0.9595
2981	3.354	1.89	A	0.9595
2959	3.379	0.125	A	0.9595
2877	3.476	2.79	A	0.9595
2837	3.524	21.2	A	0.9595
1568	6.379	45.8	A	0.9523
1511	6.62	104	A	0.9523
1483	6.744	138	A	0.9523
1456	6.869	1.09	A	0.9523
1443	6.928	0.147	A	0.9523
1425	7.02	18.2	A	0.9523
1418	7.052	89.6	A	0.9523
1402	7.134	54	A	0.9523
1365	7.326	10	A	0.9523
1337	7.482	25.6	A	0.9523
1299	7.7	12	A	0.9523
1259	7.945	4.19	A	0.9523
1236	8.093	5.24	A	0.9523
1212	8.252	3.33	A	0.9523
1189	8.412	0.846	A	0.9523
1177	8.498	12.5	A	0.9523
1165	8.584	12.4	A	0.9523
1146	8.724	41.1	A	0.9523
1120	8.927	7.74	A	0.9523
1020	9.802	1.37	A	0.9563
1015	9.847	0.442	A	0.9563
1006	9.938	7.04	A	0.9563
995.2	10.05	18.4	A	0.9563
985.9	10.14	9.01	A	0.9563
948.1	10.55	11.7	A	0.9563
919.5	10.88	1.17	A	0.9563
885	11.3	1.82	A	0.9563
864.2	11.57	5.03	A	0.9563
809.2	12.36	24	A	0.9563
783.7	12.76	27.1	A	0.9563
755	13.25	13.5	A	0.9563
709.6	14.09	7.98	A	0.9563
685.1	14.6	26.5	A	0.9563
673.1	14.86	1.09	A	0.9563
575.3	17.38	2.41	A	0.9563
491.3	20.35	5.79	A	0.9563
475.3	21.04	0.284	A	0.9563
463.2	21.59	1.63	A	0.9563
412.9	24.22	6.43	A	0.9563
351.7	28.44	1.29	A	0.9563
332.1	30.11	0.818	A	0.9563
223.8	44.68	6.02	A	0.9563
133.3	75.04	0.383	A	0.9563
110.2	90.74	2.57	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