NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1933	5.173	0.584	A	0.9097
1907	5.242	0.791	A	0.9097
1739	5.75	7.6	A	0.9691
1589	6.292	31.5	A	0.9691
1550	6.453	27.3	A	0.9691
1532	6.526	24.9	A	0.9691
1506	6.639	0.586	A	0.9691
1444	6.923	2.68	A	0.9691
1406	7.11	0.756	A	0.9691
1352	7.396	25	A	0.9691
1325	7.55	36.4	A	0.9691
1303	7.675	59.9	A	0.9691
1257	7.954	3.08	A	0.9691
1226	8.155	21.5	A	0.9691
1180	8.476	15.6	A	0.9691
1144	8.738	1.88	A	0.9691
1112	8.994	4.71	A	0.9691
1069	9.351	11.3	A	0.9794
1017	9.834	13.3	A	0.9794
1012	9.882	1.44	A	0.9794
943.4	10.6	0.851	A	0.9794
924.2	10.82	31.9	A	0.9794
796.7	12.55	7.54	A	0.9794
734.3	13.62	0.0034	A	0.9794
698.3	14.32	2.34	A	0.9794
647.3	15.45	12.9	A	0.9794
635.7	15.73	0.771	A	0.9794
632.5	15.81	6.29	A	0.9794
591.2	16.92	2.44	A	0.9794
584.6	17.1	0.415	A	0.9794
580.4	17.23	1.58	A	0.9794
530.4	18.86	17.4	A	0.9794
529.6	18.88	0.146	A	0.9794
518.9	19.27	1.9	A	0.9794
504.6	19.82	41.6	A	0.9794
467.4	21.4	0.025	A	0.9794
417.5	23.95	94.5	A	0.9794
417.1	23.98	0.0001	A	0.9794
408.1	24.5	12.7	A	0.9794
394.9	25.32	1.12	A	0.9794
380.6	26.27	0.364	A	0.9794
370	27.03	3.45	A	0.9794
353.5	28.29	0.422	A	0.9794
327.6	30.52	0.121	A	0.9794
324.6	30.81	1.27	A	0.9794
294.3	33.98	0.875	A	0.9794
252.8	39.56	83.9	A	0.9794
251.1	39.82	0.019	A	0.9794
211	47.4	0.0127	A	0.9794
206.3	48.47	0.246	A	0.9794
202.8	49.31	0.0273	A	0.9794
165.8	60.31	0.0038	A	0.9794
104.9	95.33	0.0218	A	0.9794
63.9	156.5	0.101	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