NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3156	3.169	3.749	A	0.9597
3151	3.174	12.05	A	0.9597
3142	3.183	17.89	A	0.9597
3142	3.183	4.168	A	0.9597
3134	3.19	3.236	A	0.9597
3129	3.196	33.64	A	0.9597
3126	3.199	7.68	A	0.9597
3124	3.201	0.4596	A	0.9597
3118	3.208	2.3	A	0.9597
3114	3.211	0.6802	A	0.9597
3112	3.213	4.282	A	0.9597
3111	3.214	10.79	A	0.9597
3110	3.216	4.746	A	0.9597
3107	3.218	1.914	A	0.9597
3107	3.219	5.882	A	0.9597
3100	3.226	12.72	A	0.9597
3098	3.228	1.728	A	0.9597
3096	3.23	1.697	A	0.9597
3095	3.231	0.8093	A	0.9597
3093	3.233	0.9844	A	0.9597
3091	3.235	2.008	A	0.9597
3087	3.24	0.2184	A	0.9597
3086	3.241	0.0554	A	0.9597
3082	3.245	0.1096	A	0.9597
1611	6.206	99.39	A	0.9691
1605	6.23	45.38	A	0.9691
1605	6.232	351.5	A	0.9691
1599	6.253	368.2	A	0.9691
1593	6.276	575.7	A	0.9691
1586	6.307	1014	A	0.9691
1581	6.324	109.2	A	0.9691
1571	6.364	759.8	A	0.9691
1565	6.389	1.1	A	0.9691
1555	6.431	277.1	A	0.9691
1545	6.473	81.44	A	0.9691
1535	6.515	261.6	A	0.9691
1530	6.538	12.89	A	0.9691
1520	6.58	10.19	A	0.9691
1516	6.597	82.66	A	0.9691
1507	6.634	0.7378	A	0.9691
1498	6.674	21.99	A	0.9691
1492	6.703	81.24	A	0.9691
1483	6.745	21.68	A	0.9691
1475	6.778	28.21	A	0.9691
1463	6.836	292.2	A	0.9691
1458	6.857	44.02	A	0.9691
1456	6.869	7.25	A	0.9691
1449	6.901	99.78	A	0.9691
1445	6.921	117.6	A	0.9691
1442	6.932	114.2	A	0.9691
1434	6.975	28.79	A	0.9691
1429	6.996	5.64	A	0.9691
1423	7.029	35.13	A	0.9691
1402	7.134	137.3	A	0.9691
1386	7.217	27.41	A	0.9691
1374	7.277	9.507	A	0.9691
1373	7.286	98.41	A	0.9691
1367	7.314	216.7	A	0.9691
1363	7.336	94.9	A	0.9691
1358	7.364	101.8	A	0.9691
1349	7.413	217.5	A	0.9691
1341	7.455	59.56	A	0.9691
1337	7.481	85.03	A	0.9691
1335	7.488	35.65	A	0.9691
1328	7.533	609.4	A	0.9691
1321	7.57	172	A	0.9691
1314	7.609	374	A	0.9691
1305	7.664	12.74	A	0.9691
1300	7.692	624.4	A	0.9691
1294	7.726	78.04	A	0.9691
1287	7.772	88.59	A	0.9691
1268	7.887	44.99	A	0.9691
1261	7.931	64.04	A	0.9691
1260	7.937	23.79	A	0.9691
1255	7.966	86.08	A	0.9691
1250	8.001	254.9	A	0.9691
1248	8.012	1375	A	0.9691
1243	8.043	98.97	A	0.9691
1235	8.099	97.58	A	0.9691
1219	8.202	27.37	A	0.9691
1217	8.216	42.31	A	0.9691
1198	8.345	65.8	A	0.9691
1185	8.442	11.87	A	0.9691
1181	8.464	21.14	A	0.9691
1175	8.51	2.5	A	0.9691
1171	8.543	129.6	A	0.9691
1167	8.565	5.959	A	0.9691
1142	8.754	70.74	A	0.9691
1134	8.821	5.104	A	0.9691
1113	8.987	38.48	A	0.9691
1107	9.033	54.39	A	0.9691
1104	9.055	8.28	A	0.9691
1084	9.221	12.14	A	0.9691
1077	9.284	122.4	A	0.9691
1076	9.296	35.75	A	0.9794
1064	9.399	4.481	A	0.9794
1062	9.413	6.356	A	0.9794
1056	9.468	33.7	A	0.9794
1046	9.558	21.6	A	0.9794
1026	9.746	24.42	A	0.9794
997.6	10.02	0.0999	A	0.9794
994.3	10.06	69.5	A	0.9794
993.9	10.06	13.38	A	0.9794
991.4	10.09	19.03	A	0.9794
988.3	10.12	38.13	A	0.9794
987.2	10.13	14.04	A	0.9794
986.1	10.14	1.904	A	0.9794
982.8	10.17	0.0627	A	0.9794
981.7	10.19	0.2083	A	0.9794
957.7	10.44	0.3296	A	0.9794
948.6	10.54	0.4491	A	0.9794
947	10.56	0.2975	A	0.9794
939.2	10.65	0.0513	A	0.9794
936.1	10.68	0.0246	A	0.9794
921.1	10.86	6.019	A	0.9794
915.2	10.93	0.1506	A	0.9794
911	10.98	0.5946	A	0.9794
870.7	11.49	3.086	A	0.9794
863.2	11.58	1.296	A	0.9794
861.4	11.61	0.3164	A	0.9794
858.1	11.65	0.1044	A	0.9794
849.5	11.77	35.41	A	0.9794
841.2	11.89	2.174	A	0.9794
835.1	11.97	34.48	A	0.9794
820.9	12.18	158.6	A	0.9794
814.5	12.28	6.514	A	0.9794
804	12.44	0.3107	A	0.9794
798.3	12.53	18.91	A	0.9794
794.4	12.59	46.52	A	0.9794
790.8	12.65	10.09	A	0.9794
767.7	13.03	27.73	A	0.9794
763.4	13.1	87.78	A	0.9794
763.2	13.1	8.067	A	0.9794
760.9	13.14	2.198	A	0.9794
751.1	13.31	26.06	A	0.9794
742.5	13.47	81.49	A	0.9794
739.7	13.52	17.96	A	0.9794
722.7	13.84	4.282	A	0.9794
721.6	13.86	38.91	A	0.9794
714.7	13.99	0.5198	A	0.9794
710.9	14.07	1.262	A	0.9794
705	14.18	10.86	A	0.9794
701.5	14.25	8.571	A	0.9794
699.1	14.3	70.73	A	0.9794
692.5	14.44	0.588	A	0.9794
680.1	14.7	3.866	A	0.9794
675.3	14.81	4.331	A	0.9794
673.8	14.84	49.93	A	0.9794
665.6	15.02	21.3	A	0.9794
632.2	15.82	1.99	A	0.9794
628.2	15.92	0.2532	A	0.9794
623.5	16.04	36.27	A	0.9794
616.7	16.22	1.468	A	0.9794
616.5	16.22	0.5694	A	0.9794
614.7	16.27	0.5133	A	0.9794
610.2	16.39	49.41	A	0.9794
604.8	16.53	5.229	A	0.9794
600.6	16.65	16.39	A	0.9794
563.4	17.75	2.875	A	0.9794
562.2	17.79	3.509	A	0.9794
556	17.98	0.5368	A	0.9794
545.2	18.34	3.044	A	0.9794
539	18.55	1.012	A	0.9794
528.9	18.91	0.2948	A	0.9794
519	19.27	0.1596	A	0.9794
514	19.45	0.2689	A	0.9794
493.8	20.25	1.119	A	0.9794
489.8	20.42	0.668	A	0.9794
486.3	20.56	0.8312	A	0.9794
467.4	21.39	10.31	A	0.9794
464.9	21.51	0.0259	A	0.9794
448	22.32	1.615	A	0.9794
437	22.89	0.3476	A	0.9794
434.7	23	25.94	A	0.9794
428	23.37	0.501	A	0.9794
422.2	23.69	1.491	A	0.9794
420.1	23.8	1.125	A	0.9794
418.3	23.91	14.79	A	0.9794
400.9	24.94	6.434	A	0.9794
399.6	25.02	6.914	A	0.9794
395.2	25.3	2.952	A	0.9794
374.3	26.72	0.979	A	0.9794
325	30.77	0.1458	A	0.9794
322.3	31.03	10.38	A	0.9794
312.4	32.01	7.958	A	0.9794
309	32.36	4.737	A	0.9794
293.3	34.1	0.1389	A	0.9794
291.6	34.29	0.573	A	0.9794
280.7	35.62	0.0996	A	0.9794
271.5	36.84	4.446	A	0.9794
256.1	39.04	0.18	A	0.9794
240.6	41.56	0.9389	A	0.9794
228.9	43.69	1.533	A	0.9794
194.8	51.33	1.256	A	0.9794
156.9	63.74	4.641	A	0.9794
156.4	63.96	4.008	A	0.9794
146.3	68.37	0.2942	A	0.9794
136.1	73.49	0.8431	A	0.9794
126.6	78.98	1.774	A	0.9794
121.8	82.09	1.318	A	0.9794
109.9	90.98	2.553	A	0.9794
72.62	137.7	1.369	A	0.9794
68.64	145.7	0.1395	A	0.9794
65.97	151.6	0.1751	A	0.9794
64.21	155.7	0.3342	A	0.9794
38.65	258.7	0.0882	A	0.9794
30.51	327.7	0.2181	A	0.9794
24.74	404.3	0.0827	A	0.9794
9.625	1039	0.0301	A	0.9794
7.608	1314	0.0767	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