NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3495	2.861	109	A	0.9595
3467	2.884	61.9	A	0.9595
3124	3.201	2.45	A	0.9595
3108	3.217	0.155	A	0.9595
3106	3.219	1.94	A	0.9595
3083	3.244	0.747	A	0.9595
3077	3.25	4.39	A	0.9595
3072	3.255	0.0188	A	0.9595
2707	3.695	25.1	A	0.9595
1583	6.317	51.2	A	0.9523
1551	6.446	3.25	A	0.9523
1524	6.563	76.5	A	0.9523
1491	6.705	273	A	0.9523
1446	6.915	78.4	A	0.9523
1409	7.099	29.6	A	0.9523
1386	7.216	47.2	A	0.9523
1359	7.357	207	A	0.9523
1329	7.523	38.9	A	0.9523
1299	7.698	46.2	A	0.9523
1273	7.853	0.955	A	0.9523
1223	8.179	11.9	A	0.9523
1210	8.265	8.7	A	0.9523
1175	8.509	11.7	A	0.9523
1153	8.675	7.65	A	0.9523
1126	8.879	22.3	A	0.9523
1117	8.953	137	A	0.9523
1102	9.073	210	A	0.9523
1063	9.41	116	A	0.9523
1034	9.669	27.4	A	0.9563
1024	9.767	4.74	A	0.9563
1004	9.964	1.65	A	0.9563
983.3	10.17	23.5	A	0.9563
964.5	10.37	52.4	A	0.9563
933.9	10.71	3.7	A	0.9563
882	11.34	1.89	A	0.9563
859.6	11.63	63	A	0.9563
831.6	12.03	17.6	A	0.9563
797.5	12.54	6.61	A	0.9563
716.4	13.96	5.09	A	0.9563
710	14.08	29.4	A	0.9563
676	14.79	6.91	A	0.9563
598.7	16.7	0.718	A	0.9563
563	17.76	4.74	A	0.9563
536.7	18.63	5.04	A	0.9563
479.4	20.86	5.08	A	0.9563
465.3	21.49	7.06	A	0.9563
445.7	22.43	15.7	A	0.9563
424.5	23.56	1.05	A	0.9563
417.7	23.94	199	A	0.9563
387.7	25.8	3.02	A	0.9563
343.8	29.09	16.9	A	0.9563
292.9	34.15	1.28	A	0.9563
258.5	38.68	106	A	0.9563
213.7	46.78	27.6	A	0.9563
189.3	52.82	4.57	A	0.9563
115.7	86.4	2.11	A	0.9563
89.68	111.5	0.728	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