NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3469	2.882	55.4	A	0.9595
3464	2.886	282	A	0.9595
3110	3.215	1.55	A	0.9595
3097	3.229	1.01	A	0.9595
3095	3.231	1.11	A	0.9595
3086	3.241	1.45	A	0.9595
3080	3.247	0.362	A	0.9595
3080	3.247	0.191	A	0.9595
2727	3.667	37.6	A	0.9595
1617	6.184	381	A	0.9523
1598	6.258	163	A	0.9523
1538	6.502	0.84	A	0.9523
1481	6.751	109	A	0.9523
1458	6.861	133	A	0.9523
1439	6.948	101	A	0.9523
1387	7.211	19.1	A	0.9523
1382	7.234	3.38	A	0.9523
1338	7.473	5.52	A	0.9523
1315	7.604	164	A	0.9523
1275	7.844	1.7	A	0.9523
1249	8.008	18.3	A	0.9523
1205	8.296	41.6	A	0.9523
1185	8.438	0.236	A	0.9523
1147	8.72	5.94	A	0.9523
1133	8.824	2.49	A	0.9523
1126	8.879	143	A	0.9523
1104	9.062	403	A	0.9523
1059	9.441	6.92	A	0.9523
1003	9.969	13	A	0.9563
990.3	10.1	43.4	A	0.9563
984.5	10.16	103	A	0.9563
935.9	10.69	31.6	A	0.9563
925.1	10.81	13.8	A	0.9563
907.3	11.02	22.1	A	0.9563
879.5	11.37	16.1	A	0.9563
842.4	11.87	6.88	A	0.9563
819.7	12.2	23.2	A	0.9563
783	12.77	44.9	A	0.9563
741.4	13.49	0.863	A	0.9563
714.4	14	4.54	A	0.9563
692.1	14.45	14.2	A	0.9563
643.9	15.53	4.59	A	0.9563
582.7	17.16	20.1	A	0.9563
539.3	18.54	140	A	0.9563
528.5	18.92	38.7	A	0.9563
501.7	19.93	2.26	A	0.9563
457.4	21.86	27.9	A	0.9563
440.2	22.72	8.9	A	0.9563
416.6	24	0.0281	A	0.9563
378.2	26.44	3.61	A	0.9563
332	30.12	3.72	A	0.9563
284.4	35.16	3.54	A	0.9563
248.2	40.28	85.2	A	0.9563
231.4	43.22	88.5	A	0.9563
160.8	62.2	9.53	A	0.9563
150.9	66.28	4.2	A	0.9563
65.18	153.4	0.939	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