NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1929	5.184	1.55	A	0.9097
1925	5.195	0	A	0.9097
1912	5.23	0	A	0.9097
1905	5.25	0.106	A	0.9097
1565	6.389	0	A	0.9691
1546	6.468	76.5	A	0.9691
1532	6.528	0	A	0.9691
1520	6.579	0.241	A	0.9691
1512	6.615	0	A	0.9691
1468	6.812	2.87	A	0.9691
1410	7.093	0	A	0.9691
1352	7.398	79.8	A	0.9691
1339	7.469	0	A	0.9691
1325	7.546	0	A	0.9691
1320	7.576	16.1	A	0.9691
1292	7.738	153	A	0.9691
1241	8.057	0.0164	A	0.9691
1228	8.142	31.5	A	0.9691
1209	8.275	0	A	0.9691
1195	8.366	0	A	0.9691
1180	8.471	0	A	0.9691
1121	8.917	0	A	0.9691
1112	8.997	2.44	A	0.9691
1091	9.165	15	A	0.9691
1056	9.469	2.11	A	0.9794
1054	9.487	0	A	0.9794
1001	9.992	13.6	A	0.9794
947	10.56	0	A	0.9794
890.8	11.23	23.9	A	0.9794
849.3	11.77	0	A	0.9794
753.3	13.27	6.39	A	0.9794
728.6	13.73	0	A	0.9794
726.2	13.77	1.28	A	0.9794
716.1	13.96	0	A	0.9794
696.5	14.36	0	A	0.9794
644.1	15.53	0	A	0.9794
634.3	15.77	2.49	A	0.9794
630.7	15.86	23.5	A	0.9794
609	16.42	0	A	0.9794
567.3	17.63	0.164	A	0.9794
559.3	17.88	0	A	0.9794
542.2	18.44	0	A	0.9794
540.1	18.52	5.08	A	0.9794
527.5	18.96	0	A	0.9794
518.7	19.28	0	A	0.9794
507.7	19.7	0	A	0.9794
461.6	21.67	60.5	A	0.9794
459.6	21.76	0	A	0.9794
442.3	22.61	0	A	0.9794
418.3	23.9	0	A	0.9794
413	24.21	17.3	A	0.9794
405	24.69	226	A	0.9794
403.4	24.79	0	A	0.9794
394.6	25.34	0.097	A	0.9794
379.6	26.34	0	A	0.9794
378.8	26.4	0	A	0.9794
370.4	27	9.65	A	0.9794
367.5	27.21	0	A	0.9794
361.4	27.67	0.0429	A	0.9794
332.5	30.08	0	A	0.9794
328.2	30.47	0	A	0.9794
316.5	31.6	0	A	0.9794
277.8	36	0	A	0.9794
261.1	38.29	0	A	0.9794
241.4	41.42	0.411	A	0.9794
237.2	42.16	0	A	0.9794
207.2	48.27	0.335	A	0.9794
182.8	54.71	0	A	0.9794
159.5	62.7	0.273	A	0.9794
111.2	89.89	0	A	0.9794
75.42	132.6	0	A	0.9794
44.2	226.3	0.0297	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