NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3163	3.162	1.92	A	0.9597
3142	3.183	5.875	A	0.9597
3139	3.185	8.705	A	0.9597
3135	3.19	2.731	A	0.9597
3128	3.197	10.42	A	0.9597
3127	3.198	6.867	A	0.9597
3126	3.199	3.613	A	0.9597
3122	3.203	0.1867	A	0.9597
3119	3.206	0.09	A	0.9597
3113	3.213	4.212	A	0.9597
3112	3.213	1.285	A	0.9597
3109	3.216	1.386	A	0.9597
3108	3.217	0.9692	A	0.9597
3108	3.218	5.139	A	0.9597
3101	3.225	5.551	A	0.9597
3098	3.227	0.7383	A	0.9597
3095	3.231	1.754	A	0.9597
3095	3.231	0.9613	A	0.9597
3092	3.234	1.258	A	0.9597
3088	3.238	0.6145	A	0.9597
3087	3.239	0.0272	A	0.9597
3083	3.244	0.24	A	0.9597
1613	6.199	43.51	A	0.9691
1607	6.224	18.29	A	0.9691
1600	6.25	45	A	0.9691
1597	6.262	19.06	A	0.9691
1593	6.276	1789	A	0.9691
1588	6.297	137.9	A	0.9691
1583	6.316	32.68	A	0.9691
1570	6.37	64.23	A	0.9691
1563	6.399	20.25	A	0.9691
1555	6.433	352.8	A	0.9691
1548	6.459	49.37	A	0.9691
1530	6.534	1.068	A	0.9691
1527	6.551	70.71	A	0.9691
1521	6.576	5.957	A	0.9691
1519	6.585	0.2497	A	0.9691
1506	6.64	11.78	A	0.9691
1500	6.666	106	A	0.9691
1488	6.72	165.9	A	0.9691
1482	6.747	86.93	A	0.9691
1477	6.768	13.53	A	0.9691
1469	6.807	105.5	A	0.9691
1464	6.829	112.5	A	0.9691
1461	6.843	83.68	A	0.9691
1451	6.89	39.63	A	0.9691
1442	6.936	62.75	A	0.9691
1434	6.975	17.65	A	0.9691
1422	7.031	37.47	A	0.9691
1419	7.046	89.75	A	0.9691
1404	7.124	97.39	A	0.9691
1399	7.149	75.58	A	0.9691
1385	7.222	40.88	A	0.9691
1379	7.25	0.7476	A	0.9691
1373	7.282	288.8	A	0.9691
1368	7.308	85.54	A	0.9691
1361	7.347	61.22	A	0.9691
1359	7.358	1.703	A	0.9691
1349	7.413	10.43	A	0.9691
1345	7.434	94.47	A	0.9691
1340	7.465	13.82	A	0.9691
1337	7.479	33.22	A	0.9691
1331	7.511	140.4	A	0.9691
1324	7.552	63.93	A	0.9691
1317	7.592	586.2	A	0.9691
1310	7.634	421.2	A	0.9691
1303	7.673	22.37	A	0.9691
1295	7.724	138.6	A	0.9691
1279	7.818	45.09	A	0.9691
1269	7.88	236.5	A	0.9691
1263	7.915	18.55	A	0.9691
1258	7.947	169.2	A	0.9691
1254	7.974	37.33	A	0.9691
1248	8.011	469.4	A	0.9691
1246	8.024	232.2	A	0.9691
1237	8.087	250.5	A	0.9691
1225	8.164	5.75	A	0.9691
1213	8.242	54.79	A	0.9691
1195	8.37	4.836	A	0.9691
1192	8.391	250.8	A	0.9691
1181	8.465	48.36	A	0.9691
1180	8.472	13.79	A	0.9691
1173	8.527	31.55	A	0.9691
1167	8.568	24.06	A	0.9691
1142	8.754	16.11	A	0.9691
1136	8.803	12.81	A	0.9691
1113	8.985	38.13	A	0.9691
1111	9.003	94.95	A	0.9691
1106	9.042	18.14	A	0.9691
1096	9.128	15.27	A	0.9691
1089	9.184	12.22	A	0.9691
1081	9.25	6.02	A	0.9794
1072	9.326	9.701	A	0.9794
1063	9.407	4.363	A	0.9794
1055	9.479	43.19	A	0.9794
1046	9.557	8.149	A	0.9794
1030	9.706	10.35	A	0.9794
999.4	10.01	0.162	A	0.9794
993.1	10.07	0.6444	A	0.9794
992	10.08	0.3464	A	0.9794
991.1	10.09	2.913	A	0.9794
987.6	10.13	0.103	A	0.9794
986.6	10.14	2.076	A	0.9794
984.2	10.16	0.0045	A	0.9794
982.1	10.18	0.2638	A	0.9794
958.3	10.44	0.1323	A	0.9794
951.4	10.51	0.004	A	0.9794
941.8	10.62	0.4588	A	0.9794
938.4	10.66	0.031	A	0.9794
922.8	10.84	2.741	A	0.9794
919.7	10.87	0.1961	A	0.9794
913	10.95	0.0205	A	0.9794
898.3	11.13	0.2764	A	0.9794
885.2	11.3	11.73	A	0.9794
867.2	11.53	15.8	A	0.9794
862.4	11.6	2.132	A	0.9794
858.7	11.65	0.1743	A	0.9794
845.6	11.83	30.16	A	0.9794
837.8	11.94	20.31	A	0.9794
824.8	12.12	7.492	A	0.9794
812.2	12.31	15	A	0.9794
809.2	12.36	1.231	A	0.9794
805.1	12.42	2.007	A	0.9794
799	12.52	6.687	A	0.9794
791.7	12.63	6.876	A	0.9794
789.9	12.66	91.81	A	0.9794
769.3	13	20.93	A	0.9794
763.6	13.1	46.69	A	0.9794
760.2	13.16	70.25	A	0.9794
752.1	13.3	71.74	A	0.9794
744	13.44	0.1771	A	0.9794
738.4	13.54	16.01	A	0.9794
725.4	13.78	3.608	A	0.9794
720.1	13.89	28.94	A	0.9794
713.7	14.01	0.0115	A	0.9794
708.1	14.12	2.323	A	0.9794
705.6	14.17	54.93	A	0.9794
704.3	14.2	10.39	A	0.9794
703.4	14.22	11.3	A	0.9794
695	14.39	0.2922	A	0.9794
671.8	14.89	0.8454	A	0.9794
665.3	15.03	2.558	A	0.9794
663.3	15.08	1.406	A	0.9794
645.5	15.49	1.88	A	0.9794
642.8	15.56	3.767	A	0.9794
637.1	15.7	29.42	A	0.9794
623	16.05	0.8403	A	0.9794
620.4	16.12	6.761	A	0.9794
611	16.37	0.8902	A	0.9794
608.7	16.43	6.494	A	0.9794
607.6	16.46	8.759	A	0.9794
600.3	16.66	3.485	A	0.9794
593	16.86	1.159	A	0.9794
570	17.55	1.722	A	0.9794
566	17.67	4.771	A	0.9794
562.1	17.79	0.7194	A	0.9794
550.5	18.17	3.827	A	0.9794
548.3	18.24	1.967	A	0.9794
535.6	18.67	10.6	A	0.9794
524.7	19.06	0.9472	A	0.9794
521.1	19.19	3.384	A	0.9794
517.9	19.31	0.3233	A	0.9794
492.7	20.29	1.006	A	0.9794
485.5	20.6	0.1037	A	0.9794
475.2	21.04	4.416	A	0.9794
471	21.23	0.4862	A	0.9794
467.9	21.37	0.8211	A	0.9794
457.1	21.88	0.4013	A	0.9794
446.8	22.38	0.1265	A	0.9794
434.3	23.03	2.979	A	0.9794
430.9	23.21	1.561	A	0.9794
424	23.59	3.291	A	0.9794
418.8	23.88	4.839	A	0.9794
411.4	24.31	7.575	A	0.9794
385.3	25.95	0.5582	A	0.9794
361.5	27.67	0.4023	A	0.9794
358.3	27.91	18.95	A	0.9794
336.7	29.7	0.2073	A	0.9794
326.7	30.61	8.73	A	0.9794
317.6	31.48	0.993	A	0.9794
313.9	31.86	8.159	A	0.9794
301.5	33.16	0.3761	A	0.9794
285.3	35.04	0.3691	A	0.9794
280.7	35.63	0.2985	A	0.9794
273.9	36.51	1.548	A	0.9794
263.9	37.89	0.2698	A	0.9794
259.5	38.53	0.5303	A	0.9794
224.4	44.56	0.2376	A	0.9794
212.8	46.99	0.5383	A	0.9794
187.6	53.31	4.282	A	0.9794
186	53.76	0.326	A	0.9794
151.6	65.94	2.365	A	0.9794
128.5	77.81	0.3081	A	0.9794
124.2	80.53	2.959	A	0.9794
120.9	82.7	0.4987	A	0.9794
110.7	90.3	1.186	A	0.9794
100.6	99.38	1.205	A	0.9794
83.46	119.8	1.616	A	0.9794
65.3	153.1	0.0521	A	0.9794
56.58	176.7	0.5149	A	0.9794
38.38	260.6	0.1954	A	0.9794
23.66	422.7	0.2207	A	0.9794
18.5	540.6	0.1778	A	0.9794
11.85	843.5	0.0413	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