NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3478	2.876	209	A	0.9595
3441	2.906	38.4	A	0.9595
3106	3.22	0.0144	A	0.9595
3105	3.221	0.848	A	0.9595
3097	3.229	8.72	A	0.9595
3094	3.232	0.98	A	0.9595
3084	3.242	0.911	A	0.9595
3083	3.244	1.68	A	0.9595
2791	3.582	52.2	A	0.9595
1613	6.199	268	A	0.9523
1569	6.373	125	A	0.9523
1526	6.554	38.5	A	0.9523
1489	6.714	0.928	A	0.9523
1455	6.872	245	A	0.9523
1408	7.104	18	A	0.9523
1394	7.172	38.3	A	0.9523
1356	7.376	235	A	0.9523
1305	7.665	128	A	0.9523
1289	7.759	40.3	A	0.9523
1275	7.843	34	A	0.9523
1267	7.892	6.15	A	0.9523
1233	8.107	27.8	A	0.9523
1184	8.446	53.9	A	0.9523
1166	8.577	51	A	0.9523
1139	8.776	31.7	A	0.9523
1126	8.879	83.6	A	0.9523
1079	9.271	3	A	0.9523
1063	9.404	21	A	0.9523
1029	9.72	67	A	0.9563
1021	9.799	7.32	A	0.9563
1006	9.942	23.4	A	0.9563
962.8	10.39	40.5	A	0.9563
957.8	10.44	25.9	A	0.9563
912.5	10.96	0.913	A	0.9563
858	11.66	52.5	A	0.9563
853.4	11.72	31	A	0.9563
845.6	11.83	65.3	A	0.9563
780.3	12.82	8.67	A	0.9563
762	13.12	20.4	A	0.9563
714.4	14	24	A	0.9563
688.5	14.52	3.87	A	0.9563
647	15.46	1.57	A	0.9563
543.4	18.4	7.5	A	0.9563
518.3	19.3	87.5	A	0.9563
512	19.53	55.2	A	0.9563
505.8	19.77	13	A	0.9563
482.1	20.74	3.96	A	0.9563
454.7	21.99	28.7	A	0.9563
423.8	23.6	16.9	A	0.9563
397.1	25.18	3.33	A	0.9563
343.7	29.1	74.8	A	0.9563
324.1	30.85	41.7	A	0.9563
251.8	39.72	8	A	0.9563
230.9	43.31	1.28	A	0.9563
169.5	59	8.05	A	0.9563
133.7	74.77	2.84	A	0.9563
69.91	143	0.716	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