NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3082	3.245	29.3	A	0.9595
3075	3.253	49.5	A	0.9595
3064	3.263	37.6	A	0.9595
3061	3.267	20	A	0.9595
3048	3.28	2	A	0.9595
3043	3.286	5.29	A	0.9595
3040	3.29	13.9	A	0.9595
2833	3.529	25.9	A	0.9595
2831	3.533	36.1	A	0.9595
1568	6.376	0.658	A	0.9523
1539	6.499	0.509	A	0.9523
1509	6.625	3.87	A	0.9523
1473	6.79	7.67	A	0.9523
1437	6.96	3.95	A	0.9523
1427	7.006	6.93	A	0.9523
1405	7.116	0.745	A	0.9523
1365	7.327	0.256	A	0.9523
1314	7.608	0.392	A	0.9523
1272	7.864	3.59	A	0.9523
1245	8.031	5.25	A	0.9523
1211	8.26	1.21	A	0.9523
1178	8.491	1.49	A	0.9523
1175	8.514	0.483	A	0.9523
1168	8.563	0.0047	A	0.9523
1155	8.656	0.0209	A	0.9523
1113	8.984	1.03	A	0.9523
1067	9.371	1.37	A	0.9523
1028	9.73	1.19	A	0.9563
977.7	10.23	0.0007	A	0.9563
953.8	10.48	0.508	A	0.9563
948.2	10.55	1.14	A	0.9563
933.9	10.71	5.75	A	0.9563
921.6	10.85	1.47	A	0.9563
900.2	11.11	1.16	A	0.9563
858.7	11.65	1.66	A	0.9563
783.1	12.77	23	A	0.9563
779.4	12.83	0.746	A	0.9563
739.8	13.52	46.8	A	0.9563
725.9	13.78	0.137	A	0.9563
701.9	14.25	4.53	A	0.9563
651.3	15.35	28.6	A	0.9563
606	16.5	0.506	A	0.9563
533.6	18.74	0.337	A	0.9563
498.5	20.06	0.675	A	0.9563
476.5	20.99	0.423	A	0.9563
461.8	21.66	1.25	A	0.9563
422.2	23.68	6.11	A	0.9563
350.4	28.54	0.43	A	0.9563
248.9	40.18	5.28	A	0.9563
169.7	58.94	0.657	A	0.9563
91.69	109.1	0.0626	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