NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3140	3.185	2.863	A	0.9597
3136	3.188	10.79	A	0.9597
3136	3.189	34.08	A	0.9597
3120	3.205	20.02	A	0.9597
3115	3.21	39.89	A	0.9597
3113	3.212	32.88	A	0.9597
3110	3.216	36.09	A	0.9597
3108	3.217	51.76	A	0.9597
3107	3.218	2.146	A	0.9597
3098	3.228	2.013	A	0.9597
3096	3.23	5.256	A	0.9597
3096	3.23	4.059	A	0.9597
3093	3.233	9.487	A	0.9597
3093	3.234	14.8	A	0.9597
3092	3.234	32.32	A	0.9597
3090	3.236	15.59	A	0.9597
3090	3.237	0.8407	A	0.9597
3088	3.238	5.512	A	0.9597
3084	3.243	8.631	A	0.9597
3084	3.243	2.244	A	0.9597
3074	3.253	37.77	A	0.9597
3073	3.254	17.37	A	0.9597
3073	3.254	51.33	A	0.9597
3072	3.255	40.24	A	0.9597
3063	3.265	21.74	A	0.9597
3063	3.265	17.28	A	0.9597
3059	3.269	1.234	A	0.9597
3059	3.269	0.074	A	0.9597
3059	3.269	1.028	A	0.9597
3058	3.27	0.5618	A	0.9597
1620	6.172	0.122	A	0.9691
1616	6.188	0.3993	A	0.9691
1615	6.192	0.5848	A	0.9691
1612	6.202	0.8296	A	0.9691
1610	6.212	0.2101	A	0.9691
1606	6.228	2.398	A	0.9691
1604	6.234	7.091	A	0.9691
1602	6.241	3.307	A	0.9691
1600	6.25	13.1	A	0.9691
1599	6.254	3.082	A	0.9691
1589	6.293	0.0026	A	0.9691
1585	6.308	0.6665	A	0.9691
1584	6.315	0.0263	A	0.9691
1578	6.336	0.0719	A	0.9691
1576	6.347	0.6779	A	0.9691
1573	6.359	0.3622	A	0.9691
1558	6.418	0.6882	A	0.9691
1548	6.46	0.8109	A	0.9691
1542	6.487	16.46	A	0.9691
1524	6.56	13.55	A	0.9691
1507	6.637	32.59	A	0.9691
1503	6.654	35.12	A	0.9691
1499	6.673	12.33	A	0.9691
1493	6.696	9.283	A	0.9691
1491	6.706	5.399	A	0.9691
1478	6.767	0.57	A	0.9691
1472	6.792	0.6336	A	0.9691
1470	6.802	1.547	A	0.9691
1456	6.87	7.288	A	0.9691
1453	6.882	10.66	A	0.9691
1448	6.907	0.2307	A	0.9691
1446	6.916	20.76	A	0.9691
1442	6.936	16.72	A	0.9691
1435	6.967	17.62	A	0.9691
1425	7.018	110.9	A	0.9691
1410	7.091	2.121	A	0.9691
1400	7.14	45.56	A	0.9691
1399	7.146	6.293	A	0.9691
1386	7.217	4.449	A	0.9691
1356	7.373	0.5438	A	0.9691
1353	7.389	9.555	A	0.9691
1348	7.416	0.2617	A	0.9691
1346	7.432	0.7822	A	0.9691
1343	7.447	3.471	A	0.9691
1337	7.478	2.027	A	0.9691
1334	7.496	1.31	A	0.9691
1333	7.503	0.5042	A	0.9691
1330	7.519	3.866	A	0.9691
1326	7.539	0.4816	A	0.9691
1325	7.545	0.8156	A	0.9691
1320	7.578	0.5685	A	0.9691
1314	7.609	1.046	A	0.9691
1311	7.629	2.766	A	0.9691
1306	7.657	5.855	A	0.9691
1303	7.677	0.1273	A	0.9691
1300	7.69	0.6528	A	0.9691
1298	7.706	6.706	A	0.9691
1286	7.778	0.1664	A	0.9691
1278	7.824	9.692	A	0.9691
1271	7.87	0.9869	A	0.9691
1263	7.916	1.354	A	0.9691
1263	7.92	0.8662	A	0.9691
1254	7.976	6.686	A	0.9691
1247	8.02	0.321	A	0.9691
1242	8.05	0.6791	A	0.9691
1239	8.071	2.425	A	0.9691
1233	8.108	0.1152	A	0.9691
1226	8.156	2.857	A	0.9691
1223	8.177	5.692	A	0.9691
1217	8.216	0.0776	A	0.9691
1213	8.244	0.0337	A	0.9691
1202	8.322	0.5001	A	0.9691
1194	8.373	1.198	A	0.9691
1176	8.504	2.278	A	0.9691
1175	8.509	3.139	A	0.9691
1172	8.534	1.47	A	0.9691
1166	8.575	0.0678	A	0.9691
1166	8.578	0.0213	A	0.9691
1162	8.603	0.0828	A	0.9691
1139	8.776	0.4344	A	0.9691
1130	8.847	0.1145	A	0.9691
1121	8.92	0.2467	A	0.9691
1115	8.969	0.4414	A	0.9691
1113	8.989	3.919	A	0.9691
1107	9.033	0.209	A	0.9691
1104	9.058	2.48	A	0.9691
1085	9.213	0.125	A	0.9691
1077	9.281	0.1346	A	0.9794
1076	9.294	4.296	A	0.9794
1071	9.335	1.795	A	0.9794
1069	9.351	6.226	A	0.9794
1065	9.387	0.6625	A	0.9794
1063	9.405	2.399	A	0.9794
1053	9.494	3.173	A	0.9794
1033	9.677	0.8751	A	0.9794
1008	9.921	0.1737	A	0.9794
1006	9.943	1.49	A	0.9794
1002	9.978	1.42	A	0.9794
997.5	10.02	0.0956	A	0.9794
991.8	10.08	0.9299	A	0.9794
959	10.43	0.0003	A	0.9794
957.7	10.44	0.0078	A	0.9794
954.9	10.47	0.0081	A	0.9794
953	10.49	0.0022	A	0.9794
940.8	10.63	0.0684	A	0.9794
939.3	10.65	0.3473	A	0.9794
930.7	10.74	0.7897	A	0.9794
920.3	10.87	2.543	A	0.9794
919.8	10.87	0.0028	A	0.9794
914.7	10.93	0.6898	A	0.9794
907.7	11.02	0.029	A	0.9794
906.2	11.04	0.1296	A	0.9794
898.2	11.13	0.0531	A	0.9794
887.4	11.27	2.908	A	0.9794
868.5	11.51	1.293	A	0.9794
863.6	11.58	0.8986	A	0.9794
858.3	11.65	0.4784	A	0.9794
854.4	11.7	0.6349	A	0.9794
852.6	11.73	0.5951	A	0.9794
852.4	11.73	0.2299	A	0.9794
850	11.77	2.421	A	0.9794
845.4	11.83	0.0983	A	0.9794
842.6	11.87	2.618	A	0.9794
835.6	11.97	0.6923	A	0.9794
832.4	12.01	0.3913	A	0.9794
814.2	12.28	56.8	A	0.9794
806.6	12.4	1.151	A	0.9794
802.5	12.46	0.556	A	0.9794
801	12.48	2.636	A	0.9794
798.9	12.52	0.8843	A	0.9794
788.2	12.69	56.95	A	0.9794
786.9	12.71	2.793	A	0.9794
779.9	12.82	0.4119	A	0.9794
772.2	12.95	0.1613	A	0.9794
761.5	13.13	2.126	A	0.9794
757.6	13.2	33.71	A	0.9794
756.8	13.21	9.704	A	0.9794
754.8	13.25	6.499	A	0.9794
753	13.28	107.7	A	0.9794
752.7	13.29	6.819	A	0.9794
746.7	13.39	18.02	A	0.9794
743.1	13.46	4.296	A	0.9794
741.3	13.49	0.5193	A	0.9794
734.1	13.62	1.754	A	0.9794
727.4	13.75	2.027	A	0.9794
721.9	13.85	0.0823	A	0.9794
717.9	13.93	2.067	A	0.9794
712.9	14.03	17.93	A	0.9794
709.3	14.1	0.5963	A	0.9794
703.2	14.22	0.0886	A	0.9794
700.5	14.28	0.8557	A	0.9794
698.3	14.32	0.1666	A	0.9794
689.3	14.51	0.1537	A	0.9794
681.5	14.67	1.024	A	0.9794
675.5	14.8	2.17	A	0.9794
666.5	15	1.085	A	0.9794
659.2	15.17	1.551	A	0.9794
656.6	15.23	1.49	A	0.9794
638.6	15.66	1.779	A	0.9794
636.6	15.71	1.758	A	0.9794
631.4	15.84	0.1443	A	0.9794
630.1	15.87	0.1041	A	0.9794
624.1	16.02	9.971	A	0.9794
620.1	16.13	1.598	A	0.9794
615.3	16.25	1.763	A	0.9794
614	16.29	0.745	A	0.9794
606.6	16.49	1.224	A	0.9794
595.5	16.79	0.1766	A	0.9794
575.6	17.37	0.4933	A	0.9794
566.6	17.65	1.862	A	0.9794
562.9	17.77	1.158	A	0.9794
556.4	17.97	0.2223	A	0.9794
555	18.02	0.032	A	0.9794
548.2	18.24	3.589	A	0.9794
541.7	18.46	0.4213	A	0.9794
533.5	18.74	0.6035	A	0.9794
519.2	19.26	7.959	A	0.9794
517.9	19.31	0.8702	A	0.9794
509.7	19.62	15.53	A	0.9794
493	20.28	5.001	A	0.9794
488.1	20.49	0.4702	A	0.9794
485.4	20.6	0.0287	A	0.9794
476.6	20.98	1.464	A	0.9794
469.2	21.31	1.944	A	0.9794
465.5	21.48	0.4624	A	0.9794
448.3	22.3	0.126	A	0.9794
444.3	22.51	0.0361	A	0.9794
441.4	22.65	0.9866	A	0.9794
437.2	22.87	1.751	A	0.9794
430.7	23.22	1.869	A	0.9794
422.6	23.66	0.453	A	0.9794
422	23.7	0.2574	A	0.9794
414.6	24.12	0.5683	A	0.9794
410.2	24.38	0.69	A	0.9794
404.8	24.71	0.8784	A	0.9794
401.8	24.89	0.2206	A	0.9794
398.5	25.09	0.7453	A	0.9794
359.1	27.85	0.4691	A	0.9794
347.6	28.77	0.0653	A	0.9794
336.5	29.72	0.0351	A	0.9794
324	30.86	0.241	A	0.9794
317.5	31.49	0.0381	A	0.9794
306.7	32.61	0.0192	A	0.9794
294.5	33.96	0.2144	A	0.9794
293.5	34.07	0.4365	A	0.9794
289.7	34.52	0.0397	A	0.9794
274.2	36.47	0.0182	A	0.9794
258	38.75	0.1451	A	0.9794
252.7	39.57	0.3694	A	0.9794
246.8	40.53	0.0804	A	0.9794
227.5	43.95	0.4555	A	0.9794
200.1	49.97	0.0339	A	0.9794
199.1	50.22	0.0277	A	0.9794
165	60.6	0.0604	A	0.9794
158.8	62.96	0.1832	A	0.9794
148.3	67.42	0.0322	A	0.9794
142.4	70.22	0.5758	A	0.9794
134.9	74.12	0.0651	A	0.9794
124.8	80.11	1.387	A	0.9794
111.1	89.98	0.162	A	0.9794
105.3	94.93	0.5106	A	0.9794
95.57	104.6	0.1764	A	0.9794
91.55	109.2	0.0528	A	0.9794
71.3	140.3	0.0132	A	0.9794
69.56	143.8	0.0229	A	0.9794
57.94	172.6	0.4868	A	0.9794
50.21	199.2	0.0389	A	0.9794
38.16	262	0.0244	A	0.9794
32.91	303.9	0.1167	A	0.9794
29.36	340.6	0.0288	A	0.9794
20.79	481.1	0.0098	A	0.9794
8.99	1112	0.0019	A	0.9794
6.459	1548	0.0004	A	0.9794
3.89	2571	0.0026	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