NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1715	5.83	72	A₁	0.9097
1713	5.836	891	B₂	0.9097
1696	5.897	19.9	B₂	0.9691
1669	5.991	134	A₁	0.9691
1668	5.997	20.7	B₂	0.9691
1563	6.4	199	B₂	0.9691
1551	6.447	61.7	A₁	0.9691
1526	6.552	91.1	B₂	0.9691
1430	6.993	0.0053	A₁	0.9691
1394	7.172	9.37	B₂	0.9691
1375	7.275	0.649	A₁	0.9691
1373	7.281	35.7	B₂	0.9691
1350	7.405	0.0743	A₁	0.9691
1341	7.456	0.275	A₁	0.9691
1338	7.476	63.2	B₂	0.9691
1313	7.614	15.4	A₁	0.9691
1297	7.713	66.5	B₂	0.9691
1282	7.799	13.5	A₁	0.9691
1280	7.81	35.2	A₁	0.9691
1246	8.027	0.29	B₂	0.9691
1179	8.479	4.47	A₁	0.9691
1168	8.561	14	B₂	0.9691
1137	8.798	25.3	A₁	0.9691
1090	9.176	68.7	B₂	0.9691
1054	9.491	119	B₂	0.9794
1053	9.497	8.97	A₁	0.9794
1028	9.732	11.3	A₁	0.9794
1022	9.787	0.687	A₁	0.9794
988.6	10.12	262	B₂	0.9794
969.4	10.32	0.832	B₂	0.9794
945	10.58	150	A₁	0.9794
937.3	10.67	169	B₂	0.9794
852.7	11.73	0.0337	B₂	0.9794
843	11.86	2.09	A₁	0.9794
775.8	12.89	11.6	A₁	0.9794
733.5	13.63	0.0777	B₁	0.9794
725.3	13.79	0	A₂	0.9794
695	14.39	18.6	B₂	0.9794
688.3	14.53	2.51	A₁	0.9794
683.9	14.62	0.166	B₁	0.9794
639	15.65	0.907	B₁	0.9794
626.1	15.97	0	A₂	0.9794
618.2	16.18	69.7	A₁	0.9794
617.2	16.2	14.9	B₂	0.9794
594.8	16.81	0.371	B₁	0.9794
594.7	16.81	17.3	A₁	0.9794
570.2	17.54	0	A₂	0.9794
560.2	17.85	3.87	B₁	0.9794
546	18.32	11.9	A₁	0.9794
537.5	18.6	106	B₂	0.9794
513.3	19.48	0	A₂	0.9794
509	19.65	10.1	A₁	0.9794
505.7	19.77	45.6	B₂	0.9794
497	20.12	10.9	B₁	0.9794
495	20.2	0	A₂	0.9794
484.4	20.64	2.53	B₂	0.9794
463.9	21.56	20.7	A₁	0.9794
462.9	21.6	71	B₂	0.9794
431.8	23.16	16.3	B₁	0.9794
405.1	24.68	11.5	A₁	0.9794
398.5	25.1	7.85	B₂	0.9794
385.4	25.95	0.0503	A₁	0.9794
384.8	25.99	0	A₂	0.9794
376.7	26.54	0.0714	B₁	0.9794
348.6	28.68	0.376	B₁	0.9794
344.8	29	14	B₂	0.9794
314.4	31.8	0.139	B₂	0.9794
313.5	31.9	0	A₂	0.9794
311.7	32.08	7.21	B₁	0.9794
284.4	35.17	0	A₂	0.9794
272.8	36.66	60.5	A₁	0.9794
267.9	37.32	71.1	B₂	0.9794
262.6	38.08	0.0501	A₁	0.9794
251.4	39.78	15.7	B₁	0.9794
248.4	40.26	0	A₂	0.9794
190	52.63	0.823	B₁	0.9794
179.6	55.67	4.39	B₂	0.9794
144.1	69.42	2.94	B₁	0.9794
142.7	70.08	0.0917	A₁	0.9794
133.7	74.78	0	A₂	0.9794
83.92	119.2	0	A₂	0.9794
74.51	134.2	0.0829	B₁	0.9794
41.41	241.5	0	A₂	0.9794
32.34	309.2	0.112	B₁	0.9794

Vibrations

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