NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3499	2.858	130	A	0.9595
3466	2.885	60.3	A	0.9595
3120	3.205	1.49	A	0.9595
3111	3.214	0.384	A	0.9595
3092	3.234	0.209	A	0.9595
3087	3.24	0.899	A	0.9595
3084	3.243	2.32	A	0.9595
3077	3.25	1.65	A	0.9595
2738	3.652	21.7	A	0.9595
1590	6.289	16.3	A	0.9523
1557	6.422	210	A	0.9523
1519	6.585	46.1	A	0.9523
1490	6.711	309	A	0.9523
1447	6.912	104	A	0.9523
1436	6.962	68.2	A	0.9523
1379	7.254	13.7	A	0.9523
1352	7.396	39.1	A	0.9523
1336	7.487	99.8	A	0.9523
1285	7.783	2.66	A	0.9523
1246	8.028	33.5	A	0.9523
1226	8.155	8.06	A	0.9523
1188	8.416	8.85	A	0.9523
1182	8.463	7.67	A	0.9523
1163	8.598	46.6	A	0.9523
1131	8.844	64.5	A	0.9523
1113	8.982	115	A	0.9523
1092	9.157	151	A	0.9523
1056	9.468	13.5	A	0.9563
1028	9.728	1.91	A	0.9563
1017	9.833	16.6	A	0.9563
995.2	10.05	6.2	A	0.9563
971.9	10.29	9.42	A	0.9563
966.2	10.35	84.5	A	0.9563
958.2	10.44	47.4	A	0.9563
905.2	11.05	4.44	A	0.9563
873.9	11.44	9.7	A	0.9563
856.3	11.68	7.7	A	0.9563
776.8	12.87	41.8	A	0.9563
750	13.33	33.8	A	0.9563
723.8	13.82	5.82	A	0.9563
651.3	15.35	18.6	A	0.9563
610.5	16.38	2.76	A	0.9563
557.2	17.95	11.6	A	0.9563
524.8	19.05	16	A	0.9563
485.7	20.59	3.05	A	0.9563
464.9	21.51	1.05	A	0.9563
451.7	22.14	3.82	A	0.9563
411.5	24.3	21.9	A	0.9563
409.3	24.43	33.5	A	0.9563
404.1	24.75	155	A	0.9563
309.1	32.35	10.2	A	0.9563
286.2	34.94	7.3	A	0.9563
267.3	37.41	64.6	A	0.9563
228.6	43.74	52.3	A	0.9563
163.3	61.23	14.5	A	0.9563
131.4	76.09	1.99	A	0.9563
80.68	123.9	0.231	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