NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3093	3.233	21.06	A	0.9597
3081	3.245	13.71	A	0.9597
3076	3.251	81.86	A	0.9597
3073	3.254	5.51	A	0.9597
3068	3.259	92.23	A	0.9597
3067	3.26	97.5	A	0.9597
3067	3.26	67	A	0.9597
3066	3.261	26.01	A	0.9597
3065	3.262	4.635	A	0.9597
3065	3.263	6.481	A	0.9597
3060	3.268	8.231	A	0.9597
3054	3.274	21.66	A	0.9597
3052	3.276	1.834	A	0.9597
3051	3.278	4.93	A	0.9597
3050	3.279	0.8317	A	0.9597
3049	3.28	4.923	A	0.9597
3049	3.28	3.234	A	0.9597
3048	3.281	5.31	A	0.9597
3047	3.281	6.954	A	0.9597
3047	3.282	4.338	A	0.9597
1622	6.163	1.019	A	0.9691
1618	6.18	6.5	A	0.9691
1616	6.187	12.23	A	0.9691
1614	6.195	11.31	A	0.9691
1610	6.211	0.7046	A	0.9691
1604	6.235	12.96	A	0.9691
1597	6.262	6.699	A	0.9691
1594	6.275	7.164	A	0.9691
1582	6.32	19.27	A	0.9691
1570	6.37	4.171	A	0.9691
1549	6.457	2.301	A	0.9691
1545	6.473	0.1855	A	0.9691
1539	6.497	0.5966	A	0.9691
1525	6.557	0.2704	A	0.9691
1500	6.667	0.2918	A	0.9691
1496	6.685	6.005	A	0.9691
1489	6.717	3.448	A	0.9691
1481	6.752	5.836	A	0.9691
1477	6.771	3.701	A	0.9691
1459	6.856	16.99	A	0.9691
1454	6.879	6.774	A	0.9691
1450	6.899	1.634	A	0.9691
1436	6.964	7.914	A	0.9691
1432	6.982	4.773	A	0.9691
1426	7.013	1.626	A	0.9691
1424	7.021	1.743	A	0.9691
1409	7.099	1.036	A	0.9691
1401	7.139	0.0503	A	0.9691
1396	7.164	0.6001	A	0.9691
1394	7.176	1.279	A	0.9691
1387	7.21	0.7288	A	0.9691
1384	7.227	8.976	A	0.9691
1381	7.239	0.499	A	0.9691
1366	7.322	8.434	A	0.9691
1357	7.37	12.12	A	0.9691
1347	7.424	12.89	A	0.9691
1341	7.459	0.4111	A	0.9691
1329	7.522	1.692	A	0.9691
1318	7.585	2.947	A	0.9691
1306	7.655	2.432	A	0.9691
1301	7.687	27.92	A	0.9691
1289	7.761	6.361	A	0.9691
1284	7.787	1.046	A	0.9691
1265	7.904	2.762	A	0.9691
1253	7.981	6.319	A	0.9691
1242	8.048	5.433	A	0.9691
1229	8.138	1.081	A	0.9691
1219	8.201	4.054	A	0.9691
1216	8.224	0.325	A	0.9691
1212	8.249	3.685	A	0.9691
1209	8.274	2.111	A	0.9691
1205	8.301	0.4945	A	0.9691
1193	8.384	2.839	A	0.9691
1184	8.443	0.2025	A	0.9691
1177	8.497	0.5796	A	0.9691
1175	8.512	3.672	A	0.9691
1166	8.573	4.168	A	0.9691
1146	8.726	0.3575	A	0.9691
1145	8.732	1.086	A	0.9691
1143	8.746	0.6568	A	0.9691
1140	8.773	3.537	A	0.9691
1130	8.852	2.284	A	0.9691
1106	9.045	2.758	A	0.9691
1086	9.205	0.8796	A	0.9691
1079	9.266	1.621	A	0.9794
1064	9.398	0.438	A	0.9794
1045	9.569	0.1495	A	0.9794
1008	9.92	4.259	A	0.9794
997.9	10.02	0.346	A	0.9794
964	10.37	1.65	A	0.9794
957.5	10.44	0.712	A	0.9794
953.9	10.48	0.0334	A	0.9794
947.7	10.55	0.3406	A	0.9794
947.6	10.55	0.1749	A	0.9794
940.5	10.63	0.145	A	0.9794
933.1	10.72	0.0203	A	0.9794
929.5	10.76	0.2433	A	0.9794
917.3	10.9	2.069	A	0.9794
905.5	11.04	0.8698	A	0.9794
897.5	11.14	18.66	A	0.9794
890.7	11.23	67.7	A	0.9794
880.2	11.36	29.16	A	0.9794
869.4	11.5	1.728	A	0.9794
867.3	11.53	4.44	A	0.9794
852.7	11.73	21.87	A	0.9794
847.6	11.8	66.51	A	0.9794
839.5	11.91	0.1978	A	0.9794
832.9	12.01	14.48	A	0.9794
822.3	12.16	0.2853	A	0.9794
814.3	12.28	0.2506	A	0.9794
809.3	12.36	0.8582	A	0.9794
805.1	12.42	2.519	A	0.9794
801.4	12.48	2.534	A	0.9794
793.1	12.61	0.3575	A	0.9794
792	12.63	1.652	A	0.9794
785.4	12.73	3.271	A	0.9794
778.3	12.85	0.0112	A	0.9794
774.7	12.91	12.11	A	0.9794
772.4	12.95	0.9419	A	0.9794
759.5	13.17	8.171	A	0.9794
757.4	13.2	0.2893	A	0.9794
751.2	13.31	0.0429	A	0.9794
748.2	13.36	0.9395	A	0.9794
739.8	13.52	3.679	A	0.9794
736.2	13.58	2.045	A	0.9794
721.7	13.86	1.765	A	0.9794
708.9	14.11	0.7534	A	0.9794
690.5	14.48	8.349	A	0.9794
679	14.73	0.2865	A	0.9794
678.5	14.74	0.5987	A	0.9794
675.3	14.81	0.0191	A	0.9794
655.1	15.26	0.0455	A	0.9794
653.2	15.31	4.701	A	0.9794
631.8	15.83	2.686	A	0.9794
628.9	15.9	0.2915	A	0.9794
607.6	16.46	0.2643	A	0.9794
606.3	16.49	0.3082	A	0.9794
603.5	16.57	0.076	A	0.9794
584	17.12	3.836	A	0.9794
575.6	17.37	2.259	A	0.9794
573.6	17.43	4.55	A	0.9794
563.6	17.74	9.748	A	0.9794
548.2	18.24	7.345	A	0.9794
546.2	18.31	2.637	A	0.9794
542.1	18.45	0.4461	A	0.9794
531.7	18.81	1.12	A	0.9794
523.5	19.1	0.3934	A	0.9794
517.2	19.34	0.6504	A	0.9794
509.1	19.64	0.2633	A	0.9794
507.9	19.69	0.3293	A	0.9794
498.7	20.05	0.5987	A	0.9794
488.1	20.49	0.2232	A	0.9794
479.2	20.87	0.5746	A	0.9794
463.3	21.58	2.524	A	0.9794
453	22.08	0.0859	A	0.9794
448.9	22.28	1.498	A	0.9794
447	22.37	1.986	A	0.9794
420.6	23.77	1.116	A	0.9794
410.1	24.39	0.2865	A	0.9794
405.9	24.64	0.3452	A	0.9794
389.5	25.68	0.5703	A	0.9794
382.2	26.17	0.2625	A	0.9794
369.4	27.07	5.113	A	0.9794
363	27.55	2.445	A	0.9794
343.1	29.15	0.3263	A	0.9794
338	29.58	1.777	A	0.9794
320.8	31.17	0.9911	A	0.9794
301.6	33.16	0.0172	A	0.9794
293.8	34.04	0.0054	A	0.9794
282.8	35.36	0.0131	A	0.9794
259.3	38.57	0.0069	A	0.9794
255.2	39.18	0.3756	A	0.9794
218.6	45.76	0.082	A	0.9794
198.8	50.29	0.6018	A	0.9794
193.3	51.74	1.693	A	0.9794
178.3	56.07	1.462	A	0.9794
172	58.13	0.1307	A	0.9794
155.2	64.42	0.6476	A	0.9794
126.2	79.27	1.21	A	0.9794
104.3	95.91	0.132	A	0.9794
100.9	99.13	0.6616	A	0.9794
86.14	116.1	0.0013	A	0.9794
77	129.9	0.421	A	0.9794
55.19	181.2	0.0439	A	0.9794
23.41	427.2	0.152	A	0.9794
9.409	1063	0.0003	A	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