NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3164	3.16	7.279	A	0.9597
3163	3.161	2.76	A	0.9597
3141	3.183	12.4	A	0.9597
3138	3.187	10.11	A	0.9597
3131	3.194	1.027	A	0.9597
3126	3.199	11.39	A	0.9597
3126	3.199	11.33	A	0.9597
3119	3.206	1.518	A	0.9597
3117	3.208	0.8765	A	0.9597
3114	3.211	9.601	A	0.9597
3113	3.212	1.889	A	0.9597
3108	3.217	3.164	A	0.9597
3107	3.218	10.33	A	0.9597
3107	3.219	3.056	A	0.9597
3106	3.219	2.921	A	0.9597
3103	3.223	3.506	A	0.9597
3097	3.229	2.275	A	0.9597
3096	3.23	1.967	A	0.9597
3093	3.233	1.561	A	0.9597
3093	3.233	0.8088	A	0.9597
3093	3.233	1.844	A	0.9597
3086	3.241	0.0648	A	0.9597
3085	3.241	0.0345	A	0.9597
3084	3.243	0.075	A	0.9597
1612	6.205	76.86	A	0.9691
1608	6.219	3.214	A	0.9691
1605	6.23	1.939	A	0.9691
1603	6.239	188.1	A	0.9691
1602	6.242	668.8	A	0.9691
1590	6.289	1140	A	0.9691
1586	6.306	288.6	A	0.9691
1578	6.338	227.5	A	0.9691
1574	6.355	33.68	A	0.9691
1565	6.392	322.5	A	0.9691
1559	6.415	61.4	A	0.9691
1557	6.422	399.6	A	0.9691
1534	6.52	10.42	A	0.9691
1532	6.526	4.042	A	0.9691
1527	6.55	153.7	A	0.9691
1519	6.583	37.48	A	0.9691
1516	6.598	50.75	A	0.9691
1507	6.634	25.45	A	0.9691
1498	6.677	43.99	A	0.9691
1492	6.703	39.59	A	0.9691
1484	6.738	62.58	A	0.9691
1482	6.749	58.55	A	0.9691
1476	6.773	35.65	A	0.9691
1472	6.792	1.334	A	0.9691
1468	6.812	1.368	A	0.9691
1460	6.849	27.31	A	0.9691
1453	6.884	146	A	0.9691
1445	6.92	22.43	A	0.9691
1433	6.977	8.198	A	0.9691
1430	6.993	0.2712	A	0.9691
1426	7.012	3.846	A	0.9691
1408	7.103	20.45	A	0.9691
1403	7.13	72.21	A	0.9691
1392	7.181	14.77	A	0.9691
1387	7.209	58.52	A	0.9691
1382	7.237	50.03	A	0.9691
1376	7.27	6.137	A	0.9691
1373	7.281	0.3513	A	0.9691
1369	7.305	18.78	A	0.9691
1361	7.345	766.7	A	0.9691
1350	7.409	37.19	A	0.9691
1348	7.42	65.18	A	0.9691
1346	7.43	23.99	A	0.9691
1344	7.44	106.4	A	0.9691
1339	7.467	316.8	A	0.9691
1331	7.515	82.88	A	0.9691
1329	7.526	1.587	A	0.9691
1324	7.552	134.5	A	0.9691
1309	7.642	24.16	A	0.9691
1301	7.687	468.9	A	0.9691
1296	7.717	58.82	A	0.9691
1291	7.745	460.6	A	0.9691
1287	7.772	176.6	A	0.9691
1278	7.822	115.9	A	0.9691
1267	7.89	236.3	A	0.9691
1263	7.915	79.27	A	0.9691
1255	7.967	14.11	A	0.9691
1250	7.998	8.588	A	0.9691
1247	8.022	825.9	A	0.9691
1241	8.06	345.6	A	0.9691
1237	8.083	33.49	A	0.9691
1218	8.208	2.046	A	0.9691
1210	8.264	26.28	A	0.9691
1199	8.343	58.18	A	0.9691
1193	8.386	31.9	A	0.9691
1186	8.429	40.53	A	0.9691
1181	8.47	9.43	A	0.9691
1179	8.485	9.781	A	0.9691
1176	8.505	3.405	A	0.9691
1156	8.652	32.19	A	0.9691
1146	8.725	46.39	A	0.9691
1126	8.885	6.005	A	0.9691
1116	8.96	50.58	A	0.9691
1110	9.011	45.13	A	0.9691
1106	9.043	20.48	A	0.9691
1093	9.146	52.57	A	0.9691
1088	9.191	25.12	A	0.9691
1077	9.283	9.92	A	0.9794
1073	9.316	1.154	A	0.9794
1066	9.379	3.433	A	0.9794
1063	9.412	7.196	A	0.9794
1056	9.467	11.63	A	0.9794
1044	9.583	10.46	A	0.9794
1030	9.713	29.09	A	0.9794
996.4	10.04	1.568	A	0.9794
996.2	10.04	9.305	A	0.9794
994.8	10.05	0.2677	A	0.9794
993.3	10.07	5.463	A	0.9794
988	10.12	0.0148	A	0.9794
985.2	10.15	6.268	A	0.9794
980.3	10.2	0.0424	A	0.9794
978.1	10.22	0.0014	A	0.9794
960.3	10.41	0.1072	A	0.9794
948.6	10.54	0.4573	A	0.9794
945.3	10.58	0.4318	A	0.9794
938.2	10.66	0.4324	A	0.9794
932.5	10.72	0.0121	A	0.9794
931.5	10.74	0.1134	A	0.9794
913.5	10.95	0.0534	A	0.9794
911.6	10.97	0.1239	A	0.9794
904.7	11.05	12.3	A	0.9794
894.9	11.17	12.35	A	0.9794
868.7	11.51	8.929	A	0.9794
864.5	11.57	0.3343	A	0.9794
858.4	11.65	0.2628	A	0.9794
857.2	11.67	0.4743	A	0.9794
835.7	11.97	4.522	A	0.9794
830.2	12.05	42.14	A	0.9794
817.6	12.23	35.55	A	0.9794
808.9	12.36	4.854	A	0.9794
807.7	12.38	10.52	A	0.9794
806.9	12.39	49.05	A	0.9794
799.3	12.51	1.715	A	0.9794
796.7	12.55	0.2424	A	0.9794
795.7	12.57	53.02	A	0.9794
790.3	12.65	28.85	A	0.9794
764.1	13.09	29.7	A	0.9794
763.1	13.1	57.68	A	0.9794
759	13.17	55.65	A	0.9794
756.6	13.22	53.61	A	0.9794
744	13.44	26.05	A	0.9794
742.3	13.47	12.58	A	0.9794
738.2	13.55	0.4373	A	0.9794
731.9	13.66	4.552	A	0.9794
714.9	13.99	0.2332	A	0.9794
710.9	14.07	18.76	A	0.9794
709.9	14.09	2.534	A	0.9794
707.1	14.14	0.0808	A	0.9794
697.2	14.34	0.1201	A	0.9794
683.8	14.62	7.069	A	0.9794
672	14.88	0.9743	A	0.9794
671.8	14.89	1.48	A	0.9794
669.4	14.94	2.618	A	0.9794
662.9	15.08	3.867	A	0.9794
660	15.15	4.107	A	0.9794
656.3	15.24	0.8817	A	0.9794
646.9	15.46	77.55	A	0.9794
641.8	15.58	1.618	A	0.9794
637.6	15.68	0.3295	A	0.9794
621.9	16.08	2.203	A	0.9794
613.5	16.3	9.334	A	0.9794
611.7	16.35	28.1	A	0.9794
609.8	16.4	0.5937	A	0.9794
601.5	16.63	8.404	A	0.9794
593.4	16.85	0.2867	A	0.9794
586.6	17.05	2.758	A	0.9794
584.8	17.1	5.451	A	0.9794
575.9	17.36	0.03	A	0.9794
575	17.39	0.7503	A	0.9794
564.2	17.72	0.5798	A	0.9794
561.9	17.8	2.302	A	0.9794
544.9	18.35	0.1679	A	0.9794
538.5	18.57	0.9844	A	0.9794
535.9	18.66	1.971	A	0.9794
524.6	19.06	1.607	A	0.9794
520.9	19.2	0.6513	A	0.9794
514.3	19.44	1.059	A	0.9794
500.8	19.97	0.5899	A	0.9794
491.1	20.36	0.5979	A	0.9794
481.5	20.77	0.2909	A	0.9794
468.2	21.36	0.1258	A	0.9794
465.2	21.5	0.3407	A	0.9794
452.6	22.09	0.2944	A	0.9794
448.1	22.32	3.15	A	0.9794
447	22.37	1.867	A	0.9794
432.1	23.14	0.1972	A	0.9794
429.1	23.31	0.1924	A	0.9794
428.1	23.36	0.5234	A	0.9794
420.1	23.8	6.371	A	0.9794
394.8	25.33	2.934	A	0.9794
389.8	25.66	23.02	A	0.9794
365.8	27.33	6.037	A	0.9794
358.4	27.9	1.207	A	0.9794
345.1	28.98	4.745	A	0.9794
342.5	29.2	0.4401	A	0.9794
338.8	29.52	4.774	A	0.9794
316.1	31.64	0.1767	A	0.9794
306.8	32.6	0.0938	A	0.9794
295.4	33.85	0.3359	A	0.9794
288.3	34.68	0.4019	A	0.9794
287.9	34.73	0.554	A	0.9794
266.3	37.55	2.506	A	0.9794
265.3	37.7	10.33	A	0.9794
253.4	39.46	0.0668	A	0.9794
230.6	43.37	1.499	A	0.9794
213.4	46.86	0.53	A	0.9794
194.8	51.34	0.2055	A	0.9794
185.6	53.89	0.3664	A	0.9794
165.1	60.57	0.0577	A	0.9794
153.1	65.33	0.4841	A	0.9794
147.6	67.75	0.2514	A	0.9794
133.1	75.12	1.058	A	0.9794
124.5	80.3	2.083	A	0.9794
117.1	85.42	0.7626	A	0.9794
106.1	94.21	1.914	A	0.9794
92.14	108.5	0.1752	A	0.9794
67.58	148	0.7162	A	0.9794
66.04	151.4	0.8658	A	0.9794
52.89	189.1	1.118	A	0.9794
46.84	213.5	0.0256	A	0.9794
41.03	243.7	0.1369	A	0.9794
20.86	479.4	0.249	A	0.9794
13.35	749.1	0.0108	A	0.9794
8.029	1245	0.0737	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