NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3131	3.194	16.77	A	0.9597
3126	3.199	28.44	A	0.9597
3123	3.203	34.13	A	0.9597
3111	3.214	0.3959	A	0.9597
3103	3.223	92.25	A	0.9597
3098	3.228	43.21	A	0.9597
3097	3.229	140.3	A	0.9597
3096	3.23	26.76	A	0.9597
3090	3.236	12.71	A	0.9597
3089	3.237	10.85	A	0.9597
3087	3.239	0.3686	A	0.9597
3084	3.243	10.62	A	0.9597
3083	3.244	18.05	A	0.9597
3081	3.246	29.9	A	0.9597
3080	3.247	11.69	A	0.9597
3078	3.249	3.35	A	0.9597
3076	3.25	5.692	A	0.9597
3068	3.26	0.0577	A	0.9597
3063	3.264	73.25	A	0.9597
3060	3.268	61.71	A	0.9597
3059	3.269	51.55	A	0.9597
3057	3.271	85.37	A	0.9597
3047	3.282	3.736	A	0.9597
3045	3.284	18.11	A	0.9597
3043	3.287	2.86	A	0.9597
3041	3.288	63.53	A	0.9597
3040	3.289	26.56	A	0.9597
3039	3.29	99.43	A	0.9597
1612	6.202	6.227	A	0.9691
1608	6.22	1.433	A	0.9691
1607	6.223	14.37	A	0.9691
1604	6.233	2.8	A	0.9691
1603	6.24	152	A	0.9691
1594	6.274	173.6	A	0.9691
1587	6.302	20.17	A	0.9691
1580	6.329	1281	A	0.9691
1575	6.351	32.09	A	0.9691
1574	6.355	80.96	A	0.9691
1570	6.371	626.2	A	0.9691
1565	6.388	94.83	A	0.9691
1561	6.405	160.8	A	0.9691
1550	6.452	46.35	A	0.9691
1541	6.491	1600	A	0.9691
1531	6.533	327	A	0.9691
1524	6.563	129.8	A	0.9691
1512	6.612	22.28	A	0.9691
1510	6.623	14.56	A	0.9691
1500	6.665	50.38	A	0.9691
1497	6.681	22.97	A	0.9691
1493	6.7	155.2	A	0.9691
1486	6.728	9.306	A	0.9691
1483	6.745	31.15	A	0.9691
1476	6.774	28.52	A	0.9691
1467	6.815	44.33	A	0.9691
1461	6.843	3.238	A	0.9691
1456	6.87	19.43	A	0.9691
1447	6.913	73.74	A	0.9691
1444	6.926	433.8	A	0.9691
1439	6.951	78.92	A	0.9691
1437	6.959	27.76	A	0.9691
1432	6.985	497.9	A	0.9691
1421	7.038	44.39	A	0.9691
1416	7.063	17.71	A	0.9691
1402	7.13	39.28	A	0.9691
1387	7.211	53.96	A	0.9691
1382	7.237	86.78	A	0.9691
1373	7.285	31	A	0.9691
1371	7.294	141.2	A	0.9691
1360	7.353	12.71	A	0.9691
1354	7.384	60.25	A	0.9691
1350	7.408	105.4	A	0.9691
1340	7.461	28.66	A	0.9691
1330	7.519	138.2	A	0.9691
1329	7.522	114	A	0.9691
1325	7.55	130.4	A	0.9691
1323	7.559	109.9	A	0.9691
1321	7.567	125.6	A	0.9691
1316	7.601	186.5	A	0.9691
1313	7.615	39.64	A	0.9691
1310	7.636	49.24	A	0.9691
1307	7.651	248.8	A	0.9691
1298	7.705	321.8	A	0.9691
1295	7.724	337.5	A	0.9691
1288	7.767	310	A	0.9691
1284	7.787	147.4	A	0.9691
1275	7.84	17.37	A	0.9691
1273	7.857	678.3	A	0.9691
1270	7.873	19.83	A	0.9691
1262	7.921	459.6	A	0.9691
1255	7.967	783.8	A	0.9691
1240	8.062	523.9	A	0.9691
1238	8.08	62.52	A	0.9691
1234	8.106	18.89	A	0.9691
1228	8.143	26.31	A	0.9691
1227	8.15	814.7	A	0.9691
1217	8.218	96.51	A	0.9691
1209	8.274	178.8	A	0.9691
1207	8.288	566.1	A	0.9691
1188	8.417	118.3	A	0.9691
1186	8.429	7.217	A	0.9691
1171	8.538	21.87	A	0.9691
1169	8.551	28.43	A	0.9691
1165	8.582	10.95	A	0.9691
1163	8.6	27.19	A	0.9691
1160	8.62	20.04	A	0.9691
1158	8.639	10.85	A	0.9691
1126	8.881	11.98	A	0.9691
1119	8.933	10.49	A	0.9691
1116	8.963	5.929	A	0.9691
1112	8.996	61.73	A	0.9691
1105	9.05	20.97	A	0.9691
1103	9.063	2.498	A	0.9691
1100	9.088	2.778	A	0.9691
1090	9.173	42.58	A	0.9691
1072	9.33	8.634	A	0.9794
1070	9.346	9.703	A	0.9794
1066	9.377	36.08	A	0.9794
1063	9.41	81.19	A	0.9794
1061	9.428	35.03	A	0.9794
1056	9.471	11.32	A	0.9794
1049	9.529	84.95	A	0.9794
1026	9.744	31.44	A	0.9794
999	10.01	1.63	A	0.9794
998.2	10.02	50	A	0.9794
994.4	10.06	63.04	A	0.9794
985.7	10.15	1.57	A	0.9794
942.6	10.61	0.03	A	0.9794
937.7	10.66	1.516	A	0.9794
935.6	10.69	0.0334	A	0.9794
934.1	10.71	0.1136	A	0.9794
929.2	10.76	0.0233	A	0.9794
916.5	10.91	0.134	A	0.9794
913.1	10.95	1.276	A	0.9794
908.4	11.01	2.218	A	0.9794
898.6	11.13	2.517	A	0.9794
893.9	11.19	45.46	A	0.9794
891.3	11.22	1.673	A	0.9794
887.6	11.27	0.4397	A	0.9794
886.7	11.28	10.27	A	0.9794
879.8	11.37	59.19	A	0.9794
875.2	11.43	0.6452	A	0.9794
846.3	11.82	2.081	A	0.9794
842.8	11.87	0.8598	A	0.9794
842.4	11.87	2.894	A	0.9794
839.6	11.91	9.273	A	0.9794
837.1	11.95	1.585	A	0.9794
832.4	12.01	1.19	A	0.9794
821	12.18	7.584	A	0.9794
810	12.35	15.36	A	0.9794
804.8	12.43	9.354	A	0.9794
802.8	12.46	1.946	A	0.9794
798.8	12.52	8.492	A	0.9794
788.7	12.68	0.753	A	0.9794
786.5	12.71	6.855	A	0.9794
781.3	12.8	2.234	A	0.9794
775.4	12.9	19.77	A	0.9794
773.4	12.93	2.079	A	0.9794
771.7	12.96	0.7042	A	0.9794
767.7	13.03	66.8	A	0.9794
761.3	13.14	18.5	A	0.9794
749.8	13.34	15.07	A	0.9794
745.3	13.42	16.39	A	0.9794
744.3	13.44	62.41	A	0.9794
743.2	13.46	1.622	A	0.9794
741.3	13.49	40.91	A	0.9794
735.5	13.6	8.4	A	0.9794
727.2	13.75	0.2991	A	0.9794
725	13.79	19.16	A	0.9794
722.7	13.84	5.048	A	0.9794
720.2	13.89	7.182	A	0.9794
712.9	14.03	10.22	A	0.9794
711.2	14.06	6.015	A	0.9794
709.7	14.09	8.093	A	0.9794
703.9	14.21	5.654	A	0.9794
696	14.37	1.315	A	0.9794
693.6	14.42	1.155	A	0.9794
682.5	14.65	3.148	A	0.9794
677.1	14.77	0.3036	A	0.9794
669.6	14.93	11.73	A	0.9794
667.5	14.98	0.6954	A	0.9794
659.6	15.16	22.21	A	0.9794
652.4	15.33	0.8441	A	0.9794
647.2	15.45	5.383	A	0.9794
634.5	15.76	2.933	A	0.9794
631.1	15.85	5.483	A	0.9794
630.2	15.87	6.018	A	0.9794
623.4	16.04	7.578	A	0.9794
620.8	16.11	0.1651	A	0.9794
619	16.15	8.375	A	0.9794
617.1	16.21	2.538	A	0.9794
606.2	16.5	14.5	A	0.9794
600.8	16.64	10.02	A	0.9794
585.7	17.07	0.7953	A	0.9794
580.1	17.24	2.643	A	0.9794
576.9	17.34	2.357	A	0.9794
571.2	17.51	5.822	A	0.9794
557.1	17.95	0.0204	A	0.9794
554.7	18.03	0.3781	A	0.9794
544.2	18.38	0.9023	A	0.9794
536.4	18.64	1.02	A	0.9794
535.1	18.69	0.2833	A	0.9794
531.7	18.81	0.736	A	0.9794
526.1	19.01	7.214	A	0.9794
517.1	19.34	0.6477	A	0.9794
516.1	19.38	3.595	A	0.9794
507.4	19.71	9.085	A	0.9794
491.6	20.34	1.187	A	0.9794
479.6	20.85	1.07	A	0.9794
467.3	21.4	0.1501	A	0.9794
462.8	21.61	2.585	A	0.9794
456	21.93	2.781	A	0.9794
453.6	22.05	6.291	A	0.9794
449	22.27	1.207	A	0.9794
447.2	22.36	1.062	A	0.9794
432.3	23.13	2.618	A	0.9794
429.9	23.26	2.627	A	0.9794
416.7	24	32.41	A	0.9794
415.8	24.05	1.954	A	0.9794
402.5	24.85	6.393	A	0.9794
390	25.64	0.204	A	0.9794
376	26.59	0.528	A	0.9794
372.8	26.82	2.255	A	0.9794
366.9	27.26	8.209	A	0.9794
357.5	27.97	0.6788	A	0.9794
341.1	29.32	0.3237	A	0.9794
314.4	31.81	3.667	A	0.9794
302.1	33.1	0.0421	A	0.9794
299.8	33.36	2.815	A	0.9794
293.5	34.07	4.431	A	0.9794
290.7	34.4	0.3765	A	0.9794
277.1	36.09	0.1881	A	0.9794
274.4	36.45	2.639	A	0.9794
269.1	37.16	0.5457	A	0.9794
244.1	40.97	1.806	A	0.9794
241	41.5	9.925	A	0.9794
234.2	42.71	1.866	A	0.9794
211.5	47.27	0.4403	A	0.9794
180.7	55.34	0.2429	A	0.9794
171	58.46	0.3263	A	0.9794
160.7	62.23	0.7879	A	0.9794
147	68.03	0.1958	A	0.9794
144.9	69.02	1.22	A	0.9794
139.6	71.65	0.1202	A	0.9794
133.5	74.92	0.1286	A	0.9794
122.7	81.51	0.0697	A	0.9794
112.9	88.55	0.3519	A	0.9794
101.5	98.55	0.1175	A	0.9794
78.86	126.8	0.0178	A	0.9794
70.04	142.8	0.1614	A	0.9794
66.96	149.3	0.083	A	0.9794
56.05	178.4	0.0945	A	0.9794
51.15	195.5	0.3347	A	0.9794
46.89	213.3	0.0393	A	0.9794
38.15	262.1	0.0915	A	0.9794
32.5	307.7	0.0036	A	0.9794
13.99	714.9	0.0006	A	0.9794
8.247	1213	0.0057	A	0.9794
6.958	1437	0.0012	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