NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3598	2.779	65.1	A	0.9597
3566	2.804	3.65	A	0.9597
3073	3.254	6.27	A	0.9597
3067	3.261	25.2	A	0.9597
3063	3.265	4.33	A	0.9597
3053	3.275	35.4	A	0.9597
3038	3.291	19	A	0.9597
3033	3.297	8.49	A	0.9597
2780	3.597	82.6	A	0.9597
1640	6.098	0.605	A	0.9691
1592	6.283	136	A	0.9691
1534	6.518	56.5	A	0.9691
1474	6.783	6.81	A	0.9691
1449	6.9	23.8	A	0.9691
1412	7.085	1.65	A	0.9691
1381	7.239	10.3	A	0.9691
1380	7.247	7	A	0.9691
1340	7.462	12.8	A	0.9691
1306	7.657	19.1	A	0.9691
1288	7.762	203	A	0.9691
1255	7.966	13.7	A	0.9691
1197	8.356	6.09	A	0.9691
1188	8.418	16.3	A	0.9691
1176	8.504	194	A	0.9691
1155	8.654	51.5	A	0.9691
1136	8.803	5.87	A	0.9691
1120	8.931	19.4	A	0.9691
1056	9.473	22.8	A	0.9794
986.9	10.13	124	A	0.9794
967.4	10.34	9.77	A	0.9794
951.4	10.51	32.4	A	0.9794
901.7	11.09	1.28	A	0.9794
896.5	11.16	18.1	A	0.9794
871.1	11.48	19.8	A	0.9794
862.6	11.59	8.77	A	0.9794
795.9	12.56	21.5	A	0.9794
787.1	12.7	7.87	A	0.9794
757	13.21	17.7	A	0.9794
727.8	13.74	0.44	A	0.9794
695.5	14.38	1.14	A	0.9794
687.7	14.54	4.23	A	0.9794
627	15.95	3.35	A	0.9794
581.7	17.19	7.13	A	0.9794
523.6	19.1	8.76	A	0.9794
502.8	19.89	3.05	A	0.9794
453.1	22.07	14.2	A	0.9794
445.9	22.43	7.43	A	0.9794
420.1	23.8	3.55	A	0.9794
376	26.6	0.332	A	0.9794
353.1	28.32	117	A	0.9794
329.6	30.34	1.43	A	0.9794
310.9	32.16	3.24	A	0.9794
247.6	40.38	3.23	A	0.9794
229.7	43.53	113	A	0.9794
154.2	64.84	5.94	A	0.9794
149.5	66.9	0.987	A	0.9794
58.19	171.9	0.427	A	0.9794

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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