NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3468	2.883	502	A	0.9595
3108	3.218	4.03	A	0.9595
3096	3.23	4.53	A	0.9595
3094	3.232	0.35	A	0.9595
3091	3.236	1.43	A	0.9595
3082	3.244	0.0881	A	0.9595
3079	3.248	0.526	A	0.9595
3078	3.249	0.223	A	0.9595
3054	3.274	1.04	A	0.9595
1596	6.265	101	A	0.9523
1588	6.296	445	A	0.9523
1563	6.396	352	A	0.9523
1517	6.592	18.1	A	0.9523
1482	6.749	83	A	0.9523
1448	6.904	1.38	A	0.9523
1435	6.968	15.3	A	0.9523
1400	7.143	35.1	A	0.9523
1376	7.268	9.98	A	0.9523
1360	7.355	123	A	0.9523
1281	7.809	47.9	A	0.9523
1275	7.841	84.2	A	0.9523
1248	8.01	192	A	0.9523
1222	8.181	49.7	A	0.9523
1188	8.416	44	A	0.9523
1181	8.467	8.59	A	0.9523
1160	8.618	7.2	A	0.9523
1140	8.774	215	A	0.9523
1117	8.95	131	A	0.9523
1022	9.785	0.518	A	0.9563
1011	9.895	3.05	A	0.9563
996.3	10.04	0.125	A	0.9563
985.7	10.15	8.89	A	0.9563
972.9	10.28	1.41	A	0.9563
941.4	10.62	2.43	A	0.9563
936.6	10.68	12.4	A	0.9563
910.6	10.98	9.55	A	0.9563
884.7	11.3	17.5	A	0.9563
812.1	12.31	47.3	A	0.9563
764.2	13.09	19.2	A	0.9563
753.3	13.28	8.37	A	0.9563
746.5	13.4	13.1	A	0.9563
719.2	13.9	2.18	A	0.9563
643.8	15.53	24.4	A	0.9563
628.9	15.9	0.948	A	0.9563
579	17.27	97.6	A	0.9563
557.4	17.94	30.6	A	0.9563
510	19.61	6.43	A	0.9563
469.6	21.29	11.9	A	0.9563
461.5	21.67	54.5	A	0.9563
432.7	23.11	2.37	A	0.9563
402.2	24.87	19.9	A	0.9563
341.3	29.3	0.11	A	0.9563
271	36.9	27.8	A	0.9563
211.9	47.19	0.378	A	0.9563
166.1	60.2	3.74	A	0.9563
156.7	63.8	12.9	A	0.9563
83.72	119.4	3.37	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