NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1851	5.404	6.383	B₂	0.9097
1848	5.411	0.0076	A₁	0.9097
1646	6.074	0.9486	A₁	0.9691
1547	6.466	0.2045	B₂	0.9691
1532	6.526	14.53	A₁	0.9691
1527	6.549	30.94	A₁	0.9691
1514	6.607	0.0095	B₂	0.9691
1489	6.716	0.1936	B₂	0.9691
1464	6.83	21.07	A₁	0.9691
1444	6.926	1.166	B₂	0.9691
1441	6.941	3.845	A₁	0.9691
1434	6.975	0.238	B₂	0.9691
1398	7.154	17.99	A₁	0.9691
1379	7.25	2.782	B₂	0.9691
1356	7.375	2.051	A₁	0.9691
1331	7.511	11.96	B₂	0.9691
1329	7.525	4.422	A₁	0.9691
1315	7.603	11.61	A₁	0.9691
1309	7.641	48.53	B₂	0.9691
1291	7.746	0.8573	A₁	0.9691
1257	7.958	13.52	B₂	0.9691
1240	8.067	2.58	B₂	0.9691
1229	8.139	28.15	A₁	0.9691
1219	8.203	2.019	B₂	0.9691
1180	8.473	10.63	B₂	0.9691
1176	8.505	7.123	A₁	0.9691
1163	8.6	19.28	A₁	0.9691
1105	9.047	1.569	B₂	0.9691
1089	9.182	0.2766	B₂	0.9691
1084	9.224	8.997	A₁	0.9691
1079	9.269	8.777	A₁	0.9794
1049	9.534	0.0118	A₁	0.9794
1020	9.803	4.146	B₂	0.9794
931.8	10.73	14.06	B₂	0.9794
894.6	11.18	3.42	A₁	0.9794
877.7	11.39	17.09	B₂	0.9794
809.5	12.35	3.208	B₂	0.9794
802.6	12.46	1.544	A₁	0.9794
786.4	12.72	1.179	B₁	0.9794
754.7	13.25	0.8284	A₁	0.9794
734.2	13.62	0	A₂	0.9794
734.2	13.62	0.0053	B₁	0.9794
712.4	14.04	1.234	B₁	0.9794
668.2	14.97	2.807	B₂	0.9794
657.9	15.2	1.572	A₁	0.9794
655.1	15.26	0	A₂	0.9794
635.3	15.74	0.1917	B₁	0.9794
613.1	16.31	7.042	A₁	0.9794
609.7	16.4	0.3608	B₂	0.9794
601.3	16.63	0.1226	A₁	0.9794
593.3	16.86	0	A₂	0.9794
577.6	17.31	1.344	B₁	0.9794
563.5	17.75	33.63	A₁	0.9794
559.3	17.88	0.1749	B₂	0.9794
543.4	18.4	0.5367	A₁	0.9794
527.6	18.95	2.593	B₂	0.9794
521.3	19.18	0	A₂	0.9794
491.7	20.34	1.022	B₁	0.9794
489.4	20.43	30.25	A₁	0.9794
464	21.55	0	A₂	0.9794
457.4	21.86	1.691	B₂	0.9794
446.5	22.4	5.407	B₂	0.9794
432.2	23.13	17.62	A₁	0.9794
431	23.2	0.1667	B₁	0.9794
412.1	24.27	0	A₂	0.9794
408	24.51	1.491	B₁	0.9794
405.7	24.65	119.8	A₁	0.9794
402.3	24.86	4.75	B₂	0.9794
398.8	25.07	1.754	B₁	0.9794
354.4	28.22	0	A₂	0.9794
351	28.49	0.0143	B₂	0.9794
331.2	30.19	1.011	B₁	0.9794
326.2	30.66	0.0087	B₁	0.9794
310.4	32.22	0	A₂	0.9794
302.3	33.08	6.623	A₁	0.9794
300.2	33.32	0	A₂	0.9794
297.8	33.58	0.0214	B₂	0.9794
259	38.61	0.0005	B₁	0.9794
233.8	42.78	0.0479	A₁	0.9794
216.5	46.2	0.1405	B₁	0.9794
210.8	47.43	0	A₂	0.9794
153.1	65.3	0	A₂	0.9794
132	75.77	0.0713	B₂	0.9794
129.8	77.05	0.0095	B₁	0.9794
71.18	140.5	0.0028	B₁	0.9794
56.15	178.1	0	A₂	0.9794
33.29	300.4	0.0126	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