NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1663	6.015	2.349	A₁	0.9097
1661	6.02	26.45	B₂	0.9097
1650	6.059	4.301	A₁	0.9691
1593	6.278	3.977	A₁	0.9691
1580	6.328	0.3067	B₂	0.9691
1544	6.478	37.66	A₁	0.9691
1542	6.484	10.68	B₂	0.9691
1519	6.581	1.977	B₂	0.9691
1467	6.815	3.659	A₁	0.9691
1458	6.859	6.238	B₂	0.9691
1445	6.919	0.014	B₂	0.9691
1437	6.957	3.221	A₁	0.9691
1396	7.164	3.524	A₁	0.9691
1373	7.283	2.494	A₁	0.9691
1369	7.302	1.133	B₂	0.9691
1340	7.463	4.339	A₁	0.9691
1336	7.485	1.425	B₂	0.9691
1321	7.572	0.0003	A₁	0.9691
1291	7.746	6.924	B₂	0.9691
1284	7.787	12.82	B₂	0.9691
1258	7.95	23.47	A₁	0.9691
1189	8.411	2.355	B₂	0.9691
1187	8.426	63.72	A₁	0.9691
1170	8.545	6.14	B₂	0.9691
1134	8.816	3.997	A₁	0.9691
1101	9.079	19.1	B₂	0.9691
1093	9.148	1.439	A₁	0.9691
1065	9.388	4.16	B₂	0.9794
1002	9.977	0.0082	A₁	0.9794
970.7	10.3	0.044	A₁	0.9794
963.5	10.38	4.409	B₂	0.9794
890.7	11.23	4.5	B₂	0.9794
815.5	12.26	3.405	B₂	0.9794
798.5	12.52	0.0696	A₁	0.9794
779.2	12.83	1.071	B₁	0.9794
765.4	13.06	0	A₂	0.9794
711.6	14.05	0.5197	A₁	0.9794
699.6	14.29	0.0024	B₁	0.9794
673.4	14.85	0.3386	A₁	0.9794
668	14.97	25.47	B₂	0.9794
654.4	15.28	0.019	B₁	0.9794
651.5	15.35	12.31	A₁	0.9794
647.3	15.45	0	A₂	0.9794
620.9	16.11	0	A₂	0.9794
610.4	16.38	8.303	B₂	0.9794
590.6	16.93	3.897	A₁	0.9794
585.2	17.09	2.36	B₁	0.9794
548.6	18.23	2.137	B₂	0.9794
548.4	18.23	14.04	A₁	0.9794
546.5	18.3	0	A₂	0.9794
528.4	18.92	21.97	A₁	0.9794
518.8	19.28	2.331	B₂	0.9794
512.7	19.5	0.0375	B₁	0.9794
508.8	19.65	2.486	B₂	0.9794
486.7	20.54	2.243	A₁	0.9794
472.3	21.17	0	A₂	0.9794
458.2	21.83	0.3921	B₁	0.9794
443.3	22.56	12.35	B₂	0.9794
428.5	23.34	0.0231	B₁	0.9794
368.3	27.15	1.563	B₂	0.9794
364.2	27.45	1.837	A₁	0.9794
361.9	27.63	0.0026	B₁	0.9794
361.7	27.65	0	A₂	0.9794
348.3	28.71	2.63	A₁	0.9794
315.1	31.73	0	A₂	0.9794
303.6	32.94	0.0433	B₁	0.9794
277.9	35.99	0.0036	B₂	0.9794
261.7	38.21	0	A₂	0.9794
259.9	38.47	8.031	A₁	0.9794
236.7	42.25	1.16	B₂	0.9794
213.8	46.77	0.0412	B₁	0.9794
195.5	51.16	0.1049	B₁	0.9794
190.7	52.43	0	A₂	0.9794
187.6	53.31	202.6	B₂	0.9794
174.4	57.33	0	A₂	0.9794
158.2	63.23	0.3481	B₁	0.9794
136.5	73.28	0	A₂	0.9794
111.5	89.72	0.0167	A₁	0.9794
95.26	105	0.026	B₁	0.9794
58.1	172.1	0	A₂	0.9794
39.02	256.3	0.0172	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