NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3086	3.24	56.1	A₁	0.9597
3067	3.26	1.974	B₂	0.9597
3038	3.291	3.594	A₁	0.9597
3037	3.293	292.9	B₂	0.9597
3033	3.297	173.9	A₁	0.9597
3032	3.298	6.582	B₂	0.9597
3030	3.3	7.132	A₁	0.9597
3013	3.319	4.359	B₂	0.9597
3012	3.32	8.264	A₁	0.9597
3010	3.322	12.04	B₂	0.9597
3010	3.322	101.9	A₁	0.9597
3008	3.325	7.609	B₂	0.9597
1599	6.252	1.762	A₁	0.9691
1589	6.292	19.54	A₁	0.9691
1575	6.351	154.1	B₂	0.9691
1546	6.469	51.96	B₂	0.9691
1536	6.509	148.5	A₁	0.9691
1515	6.603	32.92	B₂	0.9691
1509	6.628	70.35	B₂	0.9691
1491	6.706	3.428	A₁	0.9691
1460	6.849	0.177	B₂	0.9691
1458	6.858	11.99	A₁	0.9691
1432	6.984	0.7015	A₁	0.9691
1420	7.044	8.634	B₂	0.9691
1411	7.089	0.1208	B₂	0.9691
1378	7.255	4.032	A₁	0.9691
1367	7.314	68.97	B₂	0.9691
1366	7.321	0.0013	A₁	0.9691
1345	7.436	19.71	A₁	0.9691
1318	7.584	53.68	B₂	0.9691
1315	7.605	90.81	A₁	0.9691
1308	7.643	137.3	B₂	0.9691
1290	7.749	82.01	A₁	0.9691
1222	8.18	28.8	A₁	0.9691
1219	8.206	0.5395	A₁	0.9691
1216	8.223	1.484	B₂	0.9691
1203	8.311	41.61	B₂	0.9691
1199	8.342	27.16	A₁	0.9691
1185	8.441	6.45	B₂	0.9691
1175	8.51	0.3591	A₁	0.9691
1138	8.786	0.9748	A₁	0.9691
1130	8.846	1.389	B₂	0.9691
1123	8.907	59.26	B₂	0.9691
1108	9.023	0.2124	A₁	0.9691
1087	9.198	4.611	B₂	0.9794
1080	9.256	22.83	A₁	0.9794
1027	9.734	0.0022	B₂	0.9794
981.3	10.19	1.174	A₁	0.9794
926.3	10.8	6.268	B₂	0.9794
908.4	11.01	20.64	A₁	0.9794
907.3	11.02	0	A₂	0.9794
898.3	11.13	0.1367	B₁	0.9794
890	11.24	0	A₂	0.9794
866.6	11.54	2.457	B₁	0.9794
863.5	11.58	0	A₂	0.9794
809.8	12.35	0	A₂	0.9794
806.7	12.4	79.65	B₁	0.9794
798.1	12.53	10.96	B₂	0.9794
784.5	12.75	1.632	B₁	0.9794
781.5	12.8	0	A₂	0.9794
768.7	13.01	5.146	B₂	0.9794
761.4	13.13	1.281	A₁	0.9794
754.5	13.25	0.1687	B₁	0.9794
739.5	13.52	23.7	B₁	0.9794
736	13.59	0	A₂	0.9794
725.7	13.78	0	A₂	0.9794
709	14.1	36.43	B₁	0.9794
703.4	14.22	2.709	A₁	0.9794
676.6	14.78	2.308	B₂	0.9794
669.6	14.93	0	A₂	0.9794
628.1	15.92	0	A₂	0.9794
624.1	16.02	4.2	B₁	0.9794
617.1	16.2	0.0824	B₂	0.9794
571.9	17.49	0	A₂	0.9794
552.2	18.11	1.496	B₂	0.9794
544	18.38	1.276	B₁	0.9794
534	18.73	1.196	A₁	0.9794
524.6	19.06	0.2391	B₂	0.9794
514.3	19.44	8.102	B₁	0.9794
501.3	19.95	0	A₂	0.9794
476.5	20.99	2.001	A₁	0.9794
462.8	21.61	0	A₂	0.9794
449.5	22.25	0.4987	A₁	0.9794
403.4	24.79	0.3028	B₁	0.9794
402.5	24.85	22.73	B₂	0.9794
379.5	26.35	0.7604	A₁	0.9794
356.5	28.05	4.743	B₂	0.9794
295.6	33.83	0	A₂	0.9794
288.8	34.63	0.0247	B₁	0.9794
286.5	34.9	2.913	A₁	0.9794
265.7	37.64	0	A₂	0.9794
194.8	51.35	0.7178	B₁	0.9794
169	59.19	0	A₂	0.9794
136.4	73.3	0.9411	B₁	0.9794
91.7	109.1	0.0045	B₁	0.9794
59.46	168.2	0	A₂	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