NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1903	5.255	0.1651	A₁	0.9097
1901	5.261	11.87	B₂	0.9097
1889	5.294	0.2461	A₁	0.9097
1887	5.299	6.295	B₂	0.9097
1856	5.388	0.4788	A₁	0.9097
1752	5.708	66.28	B₂	0.9097
1752	5.709	77.9	A₁	0.9097
1704	5.867	4.072	B₂	0.9691
1704	5.87	66.1	A₁	0.9691
1497	6.68	14.18	B₂	0.9691
1491	6.709	0.2773	A₁	0.9691
1470	6.802	0.0118	A₁	0.9691
1453	6.88	90.72	B₂	0.9691
1436	6.966	0.9476	A₁	0.9691
1421	7.036	58.12	B₂	0.9691
1368	7.311	4.451	A₁	0.9691
1351	7.402	3.303	B₂	0.9691
1306	7.658	3.898	B₂	0.9691
1261	7.931	5.78	A₁	0.9691
1218	8.213	112.6	A₁	0.9691
1213	8.243	0.0006	B₂	0.9691
1205	8.297	50.2	B₂	0.9691
1199	8.337	13.21	A₁	0.9691
1146	8.727	0.7268	B₂	0.9691
1141	8.767	9.981	B₂	0.9691
1135	8.81	2.503	A₁	0.9691
1109	9.02	0.412	A₁	0.9691
986.3	10.14	37.98	B₂	0.9794
976	10.25	44.69	A₁	0.9794
943.1	10.6	30.36	A₁	0.9794
910.5	10.98	55.85	B₂	0.9794
870.8	11.48	17.65	A₁	0.9794
818.8	12.21	7.424	B₂	0.9794
737.3	13.56	0.0114	A₁	0.9794
707.9	14.13	190.2	B₂	0.9794
704.5	14.19	0.1402	B₁	0.9794
701.3	14.26	0	A₂	0.9794
693	14.43	0	A₂	0.9794
673.6	14.85	0.5859	B₁	0.9794
648.4	15.42	0.0822	A₁	0.9794
644.7	15.51	95.95	B₂	0.9794
637.4	15.69	0	A₂	0.9794
609.3	16.41	0.0635	A₁	0.9794
586.4	17.05	0.092	B₁	0.9794
573.7	17.43	2.959	B₂	0.9794
559.1	17.89	3.926	A₁	0.9794
553.9	18.06	4.212	B₂	0.9794
510.7	19.58	0	A₂	0.9794
504	19.84	12.51	A₁	0.9794
494.3	20.23	3.32	B₂	0.9794
491.4	20.35	62.66	B₂	0.9794
491.1	20.36	6.196	A₁	0.9794
484.1	20.66	0.0474	B₁	0.9794
454.8	21.99	0	A₂	0.9794
430.5	23.23	0.1484	B₁	0.9794
413.8	24.17	0	A₂	0.9794
409.4	24.42	608.1	B₂	0.9794
409.2	24.44	0.0911	A₁	0.9794
403.1	24.81	0.0136	A₁	0.9794
399.6	25.02	21.74	B₂	0.9794
393.3	25.43	0.1059	B₁	0.9794
388.6	25.74	4.646	B₂	0.9794
376.9	26.53	0	A₂	0.9794
366.3	27.3	0	A₂	0.9794
326.4	30.63	0.0283	B₁	0.9794
322.3	31.03	6.93	B₂	0.9794
291.1	34.35	0.0174	B₁	0.9794
288.6	34.65	0	A₂	0.9794
283.8	35.24	3.078	A₁	0.9794
239.6	41.74	0.0835	B₁	0.9794
219.8	45.49	94.98	A₁	0.9794
215.9	46.32	344.4	B₂	0.9794
206.3	48.46	0	A₂	0.9794
197.5	50.62	3.902	B₁	0.9794
197.5	50.63	0	A₂	0.9794
178.1	56.15	0.7506	A₁	0.9794
177.7	56.26	0	A₂	0.9794
161.7	61.84	1.815	B₂	0.9794
134.1	74.57	0.9113	B₁	0.9794
109.9	90.99	0.1498	B₁	0.9794
67.19	148.8	0	A₂	0.9794
65.05	153.7	0.0009	A₁	0.9794
55.01	181.8	0	A₂	0.9794
21.53	464.4	0.0188	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS