NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3495	2.861	49.2	A	0.9595
3413	2.93	2.49	A	0.9595
3084	3.242	5.87	A	0.9595
3073	3.255	21.9	A	0.9595
3069	3.259	9.26	A	0.9595
3058	3.27	38.9	A	0.9595
3044	3.285	16.9	A	0.9595
3035	3.295	6.87	A	0.9595
2800	3.572	79	A	0.9595
1613	6.198	1.08	A	0.9523
1568	6.378	108	A	0.9523
1504	6.649	37.8	A	0.9523
1456	6.87	4.1	A	0.9523
1437	6.961	15.1	A	0.9523
1395	7.166	1.39	A	0.9523
1376	7.269	3.37	A	0.9523
1351	7.402	4.37	A	0.9523
1326	7.544	3.36	A	0.9523
1279	7.816	4.3	A	0.9523
1267	7.893	56	A	0.9523
1252	7.99	73.4	A	0.9523
1191	8.397	12.5	A	0.9523
1176	8.501	26.3	A	0.9523
1154	8.662	29.3	A	0.9523
1139	8.777	167	A	0.9523
1136	8.802	33.9	A	0.9523
1106	9.043	89.3	A	0.9523
1042	9.6	30.2	A	0.9563
981.1	10.19	2.21	A	0.9563
941.2	10.62	3.3	A	0.9563
928.4	10.77	0.159	A	0.9563
897.8	11.14	66.8	A	0.9563
889.2	11.25	63.1	A	0.9563
867.7	11.53	52.6	A	0.9563
849.8	11.77	57.2	A	0.9563
801.4	12.48	18.6	A	0.9563
774.3	12.92	10.5	A	0.9563
758.9	13.18	13.8	A	0.9563
722	13.85	0.295	A	0.9563
700.3	14.28	1.05	A	0.9563
687.7	14.54	5.83	A	0.9563
624.3	16.02	5.18	A	0.9563
584.3	17.11	9.48	A	0.9563
514.1	19.45	6.77	A	0.9563
500.1	19.99	7.68	A	0.9563
447	22.37	12.6	A	0.9563
441	22.68	18.2	A	0.9563
417.9	23.93	6.01	A	0.9563
374.4	26.71	0.648	A	0.9563
358.8	27.87	163	A	0.9563
320.7	31.18	0.941	A	0.9563
307.6	32.51	3.87	A	0.9563
243.8	41.01	1.16	A	0.9563
207.9	48.1	144	A	0.9563
150.7	66.36	9.28	A	0.9563
145.3	68.81	2.06	A	0.9563
56.08	178.3	0.343	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