NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3097	3.229	18.8	A	0.9597
3097	3.229	7.374	A	0.9597
3082	3.245	17.91	A	0.9597
3082	3.245	67.16	A	0.9597
3082	3.245	29.1	A	0.9597
3081	3.245	2.182	A	0.9597
3074	3.254	4.424	A	0.9597
3074	3.254	4.337	A	0.9597
3067	3.26	0.5233	A	0.9597
3067	3.26	1.094	A	0.9597
3067	3.261	4.035	A	0.9597
3066	3.261	3.389	A	0.9597
3065	3.263	0.0901	A	0.9597
3064	3.263	13.5	A	0.9597
3063	3.265	5.816	A	0.9597
3063	3.265	6.072	A	0.9597
3061	3.267	4.616	A	0.9597
1619	6.176	8.817	A	0.9691
1615	6.192	9.98	A	0.9691
1605	6.229	487.6	A	0.9691
1597	6.261	0.3044	A	0.9691
1594	6.274	1.926	A	0.9691
1585	6.307	70.82	A	0.9691
1580	6.329	30.69	A	0.9691
1577	6.34	2.524	A	0.9691
1566	6.385	19.35	A	0.9691
1566	6.387	86.26	A	0.9691
1551	6.449	39.55	A	0.9691
1544	6.476	13.5	A	0.9691
1536	6.51	41.55	A	0.9691
1529	6.539	48.94	A	0.9691
1511	6.619	12.37	A	0.9691
1501	6.661	36.31	A	0.9691
1497	6.68	1.437	A	0.9691
1490	6.712	46.17	A	0.9691
1479	6.761	16.3	A	0.9691
1472	6.791	9.088	A	0.9691
1467	6.818	0.8165	A	0.9691
1460	6.851	12.98	A	0.9691
1452	6.885	0	A	0.9691
1449	6.9	2.277	A	0.9691
1445	6.92	14.9	A	0.9691
1443	6.928	1.244	A	0.9691
1438	6.955	15.81	A	0.9691
1425	7.016	0.0105	A	0.9691
1420	7.043	10.97	A	0.9691
1413	7.078	2.87	A	0.9691
1404	7.123	1.199	A	0.9691
1403	7.126	4.017	A	0.9691
1401	7.137	0.4942	A	0.9691
1397	7.158	0.293	A	0.9691
1391	7.187	6.487	A	0.9691
1391	7.189	8.48	A	0.9691
1390	7.194	1.06	A	0.9691
1382	7.237	24.64	A	0.9691
1375	7.272	7.573	A	0.9691
1372	7.29	53.19	A	0.9691
1370	7.298	5.705	A	0.9691
1370	7.298	0.8519	A	0.9691
1359	7.358	15.31	A	0.9691
1340	7.464	149.4	A	0.9691
1328	7.531	10.02	A	0.9691
1327	7.537	81.37	A	0.9691
1309	7.641	26.61	A	0.9691
1308	7.644	31.08	A	0.9691
1305	7.66	253.2	A	0.9691
1299	7.698	13.43	A	0.9691
1287	7.772	42.95	A	0.9691
1278	7.827	69.96	A	0.9691
1274	7.848	32.52	A	0.9691
1271	7.869	15.77	A	0.9691
1271	7.87	0.9443	A	0.9691
1266	7.899	81.98	A	0.9691
1253	7.98	0.637	A	0.9691
1230	8.127	24.76	A	0.9691
1224	8.168	1.421	A	0.9691
1217	8.217	5.45	A	0.9691
1196	8.364	2.039	A	0.9691
1192	8.391	15.67	A	0.9691
1183	8.451	3.545	A	0.9691
1179	8.484	26.14	A	0.9691
1172	8.529	29.88	A	0.9691
1159	8.625	18.65	A	0.9691
1155	8.659	90.22	A	0.9691
1154	8.664	2.547	A	0.9691
1147	8.722	6.41	A	0.9691
1135	8.807	74.81	A	0.9691
1114	8.977	4.268	A	0.9691
1105	9.051	0.97	A	0.9691
1087	9.196	9.649	A	0.9691
1081	9.25	129.6	A	0.9794
1077	9.286	0.1043	A	0.9691
1031	9.695	1.066	A	0.9794
1026	9.75	0.4807	A	0.9794
993.6	10.06	2.51	A	0.9794
993.1	10.07	21.81	A	0.9794
986	10.14	0.5041	A	0.9794
983.4	10.17	1.55	A	0.9794
972.1	10.29	0.0246	A	0.9794
971.2	10.3	0.0986	A	0.9794
968.6	10.32	0.0798	A	0.9794
966.2	10.35	1.934	A	0.9794
965	10.36	0.2424	A	0.9794
963.4	10.38	2.147	A	0.9794
946.6	10.56	89.63	A	0.9794
910.1	10.99	104.4	A	0.9794
901.7	11.09	0.0161	A	0.9794
899.4	11.12	58.87	A	0.9794
889.9	11.24	0.0014	A	0.9794
887.4	11.27	0.0964	A	0.9794
873.5	11.45	4.979	A	0.9794
856	11.68	0.0004	A	0.9794
835.5	11.97	5.267	A	0.9794
831.4	12.03	0.9752	A	0.9794
828.4	12.07	16.93	A	0.9794
826.8	12.09	0.7071	A	0.9794
825.7	12.11	1.96	A	0.9794
819.4	12.2	0.2465	A	0.9794
818.7	12.21	3.34	A	0.9794
812.4	12.31	1.793	A	0.9794
810.4	12.34	7.68	A	0.9794
795.1	12.58	2.172	A	0.9794
792.1	12.62	43.87	A	0.9794
767.4	13.03	100.4	A	0.9794
750.4	13.33	0.3881	A	0.9794
749.7	13.34	1.097	A	0.9794
745	13.42	0.0521	A	0.9794
741.8	13.48	0.0045	A	0.9794
741	13.49	0.0176	A	0.9794
738.8	13.53	0.2799	A	0.9794
738.7	13.54	0.3398	A	0.9794
733.6	13.63	2.974	A	0.9794
733	13.64	0.0254	A	0.9794
706	14.16	11.91	A	0.9794
694.7	14.39	34.13	A	0.9794
680.6	14.69	2.779	A	0.9794
677.7	14.76	0.7345	A	0.9794
645.3	15.5	0.1782	A	0.9794
644.6	15.51	0.9223	A	0.9794
643.7	15.54	0.0003	A	0.9794
636.2	15.72	14.31	A	0.9794
621.1	16.1	2.245	A	0.9794
620.1	16.13	4.297	A	0.9794
617.4	16.2	0.6289	A	0.9794
615.3	16.25	0.2209	A	0.9794
601.5	16.63	3.874	A	0.9794
601.3	16.63	0.3639	A	0.9794
600.7	16.65	5.969	A	0.9794
594.6	16.82	9.13	A	0.9794
592.2	16.89	0.0023	A	0.9794
591.4	16.91	0.7657	A	0.9794
590	16.95	2.362	A	0.9794
582	17.18	3.755	A	0.9794
569.2	17.57	3.87	A	0.9794
566	17.67	18.38	A	0.9794
564.7	17.71	4.771	A	0.9794
561.4	17.81	6.772	A	0.9794
560.2	17.85	3.589	A	0.9794
557.4	17.94	0.6227	A	0.9794
535.1	18.69	18.91	A	0.9794
529.2	18.9	0.1579	A	0.9794
526.9	18.98	0.3601	A	0.9794
522.3	19.14	144.4	A	0.9794
505.1	19.8	19.52	A	0.9794
491.1	20.36	0.4703	A	0.9794
487.6	20.51	17.54	A	0.9794
474.7	21.07	0.0035	A	0.9794
471.8	21.2	26.86	A	0.9794
460.6	21.71	1.907	A	0.9794
459.4	21.77	0.1225	A	0.9794
443.3	22.56	0.2025	A	0.9794
432.2	23.14	0.5302	A	0.9794
408.1	24.5	222.9	A	0.9794
395.4	25.29	32.63	A	0.9794
388.4	25.75	3.294	A	0.9794
381.4	26.22	0.2288	A	0.9794
377.3	26.5	0.0234	A	0.9794
374.3	26.72	64.71	A	0.9794
368.9	27.11	2.869	A	0.9794
361	27.7	2.43	A	0.9794
359.3	27.83	17.89	A	0.9794
351.9	28.42	263.8	A	0.9794
344.3	29.04	1.43	A	0.9794
341.2	29.31	216.2	A	0.9794
328.6	30.43	1.625	A	0.9794
325	30.76	0.0106	A	0.9794
295.8	33.8	1.933	A	0.9794
292.1	34.24	15.12	A	0.9794
275.1	36.35	1.572	A	0.9794
264.1	37.86	0.6592	A	0.9794
263.3	37.97	5.115	A	0.9794
249.3	40.11	0.7433	A	0.9794
241.6	41.38	2.57	A	0.9794
235.1	42.53	5.908	A	0.9794
228.5	43.76	4.109	A	0.9794
218	45.88	2.821	A	0.9794
210.1	47.6	0.5266	A	0.9794
194.6	51.38	5.426	A	0.9794
143.5	69.7	0.0505	A	0.9794
139.5	71.68	0.0211	A	0.9794
127.6	78.35	0.0656	A	0.9794
121.5	82.27	0.0698	A	0.9794
101.6	98.47	0.0787	A	0.9794
74.1	134.9	0.0202	A	0.9794
53.35	187.4	3.887	A	0.9794
40.02	249.9	0.0033	A	0.9794
39.75	251.6	0.009	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