NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3114	3.212	0.732	A	0.9595
3109	3.217	0.356	A	0.9595
3105	3.221	0.107	A	0.9595
3095	3.231	0.0727	A	0.9595
3093	3.233	0.602	A	0.9595
3085	3.242	0.0591	A	0.9595
3082	3.244	0.598	A	0.9595
3029	3.302	9.51	A	0.9595
2967	3.37	0.597	A	0.9595
2916	3.429	6.46	A	0.9595
1562	6.403	3.17	A	0.9523
1514	6.604	36	A	0.9523
1499	6.673	75.9	A	0.9523
1472	6.792	3.88	A	0.9523
1459	6.854	5.68	A	0.9523
1451	6.89	19.8	A	0.9523
1437	6.957	7.57	A	0.9523
1425	7.016	9.9	A	0.9523
1393	7.178	0.0651	A	0.9523
1388	7.202	51.2	A	0.9523
1349	7.411	0.728	A	0.9523
1339	7.467	32.7	A	0.9523
1275	7.845	14.4	A	0.9523
1227	8.151	85.7	A	0.9523
1215	8.231	117	A	0.9523
1180	8.476	11.3	A	0.9523
1178	8.492	32.8	A	0.9523
1113	8.988	12.2	A	0.9523
1072	9.33	5.64	A	0.9523
1061	9.422	3.75	A	0.9563
1035	9.66	7.27	A	0.9563
1020	9.804	23.1	A	0.9563
1018	9.824	0.184	A	0.9563
1008	9.917	0.123	A	0.9563
973.2	10.27	1.78	A	0.9563
972.4	10.28	1.62	A	0.9563
931.4	10.74	1.06	A	0.9563
880.8	11.35	0.0061	A	0.9563
844.7	11.84	2.74	A	0.9563
790.7	12.65	0.105	A	0.9563
781.1	12.8	48.3	A	0.9563
755.3	13.24	46.8	A	0.9563
727.9	13.74	2.74	A	0.9563
684.1	14.62	4.87	A	0.9563
588.4	17	0.0457	A	0.9563
552.3	18.11	2.19	A	0.9563
497.1	20.12	0.458	A	0.9563
483.2	20.7	5.52	A	0.9563
454.5	22	0.704	A	0.9563
437.6	22.85	2.21	A	0.9563
432.7	23.11	0.155	A	0.9563
386.1	25.9	5.61	A	0.9563
275.5	36.3	0.0486	A	0.9563
225.2	44.4	3.18	A	0.9563
159.9	62.54	2.97	A	0.9563
116.8	85.62	0.0069	A	0.9563
96.41	103.7	2.01	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