NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3156	3.168	2.067	A	0.9597
3155	3.17	7.92	A	0.9597
3139	3.186	26.33	A	0.9597
3134	3.191	16.63	A	0.9597
3131	3.193	2.631	A	0.9597
3127	3.198	13.74	A	0.9597
3126	3.199	12.35	A	0.9597
3118	3.207	1.448	A	0.9597
3115	3.21	3.966	A	0.9597
3114	3.212	0.0237	A	0.9597
3112	3.213	7.363	A	0.9597
3109	3.216	10.45	A	0.9597
3108	3.217	0.0391	A	0.9597
3106	3.219	2.079	A	0.9597
3106	3.22	3.255	A	0.9597
3105	3.221	3.365	A	0.9597
3096	3.23	3.428	A	0.9597
3096	3.23	2.746	A	0.9597
3092	3.234	1.362	A	0.9597
3092	3.234	0.327	A	0.9597
3092	3.235	6.829	A	0.9597
3090	3.236	0.1797	A	0.9597
3085	3.241	0.2113	A	0.9597
3085	3.241	0.0008	A	0.9597
1608	6.217	9.686	A	0.9691
1606	6.227	52.54	A	0.9691
1604	6.235	149	A	0.9691
1594	6.274	1126	A	0.9691
1590	6.287	840.3	A	0.9691
1586	6.305	182.6	A	0.9691
1584	6.315	583.7	A	0.9691
1581	6.326	33.08	A	0.9691
1570	6.371	302.6	A	0.9691
1560	6.412	59.56	A	0.9691
1558	6.419	252	A	0.9691
1556	6.426	224.9	A	0.9691
1546	6.47	61.47	A	0.9691
1532	6.526	0.1673	A	0.9691
1530	6.538	53.52	A	0.9691
1517	6.594	74.39	A	0.9691
1510	6.621	3.02	A	0.9691
1503	6.654	2.564	A	0.9691
1496	6.683	53.02	A	0.9691
1489	6.715	85.17	A	0.9691
1483	6.745	39.11	A	0.9691
1479	6.763	25.21	A	0.9691
1469	6.805	39.41	A	0.9691
1465	6.826	43.02	A	0.9691
1462	6.84	32.93	A	0.9691
1455	6.871	77.68	A	0.9691
1449	6.902	57.13	A	0.9691
1442	6.937	17.83	A	0.9691
1431	6.99	2.596	A	0.9691
1428	7.003	5.975	A	0.9691
1420	7.04	32.56	A	0.9691
1408	7.1	33.43	A	0.9691
1397	7.159	160.7	A	0.9691
1392	7.182	42.29	A	0.9691
1385	7.222	70.27	A	0.9691
1379	7.249	51.67	A	0.9691
1374	7.277	137	A	0.9691
1370	7.299	0.9859	A	0.9691
1364	7.331	73.41	A	0.9691
1355	7.381	50.35	A	0.9691
1349	7.415	191	A	0.9691
1347	7.426	87.76	A	0.9691
1344	7.438	99.34	A	0.9691
1338	7.475	234.9	A	0.9691
1335	7.493	159.4	A	0.9691
1333	7.503	340.6	A	0.9691
1330	7.518	24.98	A	0.9691
1321	7.572	2.54	A	0.9691
1314	7.608	9.138	A	0.9691
1313	7.615	80.23	A	0.9691
1301	7.688	58.12	A	0.9691
1287	7.77	625.2	A	0.9691
1277	7.829	30.67	A	0.9691
1268	7.888	727.7	A	0.9691
1257	7.955	32.16	A	0.9691
1254	7.975	122.8	A	0.9691
1253	7.983	17.92	A	0.9691
1250	8.002	269.7	A	0.9691
1244	8.04	1037	A	0.9691
1234	8.105	81.19	A	0.9691
1229	8.139	61.06	A	0.9691
1219	8.201	78.51	A	0.9691
1212	8.251	37.6	A	0.9691
1202	8.321	4.734	A	0.9691
1189	8.412	46.66	A	0.9691
1185	8.438	31.34	A	0.9691
1182	8.461	33.83	A	0.9691
1177	8.498	5.94	A	0.9691
1168	8.561	1.129	A	0.9691
1155	8.658	12.25	A	0.9691
1145	8.734	35.57	A	0.9691
1122	8.912	29.92	A	0.9691
1113	8.986	136	A	0.9691
1111	9.001	4.382	A	0.9691
1105	9.049	1.738	A	0.9691
1102	9.072	81.75	A	0.9691
1090	9.17	34.88	A	0.9691
1088	9.195	57.74	A	0.9794
1077	9.281	40.81	A	0.9794
1074	9.313	20.4	A	0.9794
1064	9.403	8.392	A	0.9794
1055	9.48	38.13	A	0.9794
1042	9.596	100.3	A	0.9794
1031	9.703	4.872	A	0.9794
997.5	10.03	17.8	A	0.9794
994.8	10.05	0.1271	A	0.9794
993.9	10.06	20.65	A	0.9794
993.2	10.07	4.169	A	0.9794
986.1	10.14	5.808	A	0.9794
980.6	10.2	0.0617	A	0.9794
980.1	10.2	0.1738	A	0.9794
976.5	10.24	0.0399	A	0.9794
972.6	10.28	0.0305	A	0.9794
954.7	10.47	0.249	A	0.9794
944.7	10.59	0.4218	A	0.9794
937.7	10.66	0.0566	A	0.9794
936.1	10.68	0.925	A	0.9794
914.7	10.93	0.2679	A	0.9794
912.3	10.96	0.2774	A	0.9794
911.5	10.97	0.3039	A	0.9794
899.3	11.12	0.5279	A	0.9794
898.7	11.13	35.36	A	0.9794
869.2	11.5	3.719	A	0.9794
861.1	11.61	21.18	A	0.9794
859.4	11.64	5.676	A	0.9794
857.5	11.66	0.2021	A	0.9794
843.3	11.86	14.24	A	0.9794
838.7	11.92	0.7518	A	0.9794
832.9	12.01	37.75	A	0.9794
823.4	12.15	119.9	A	0.9794
813.2	12.3	6.576	A	0.9794
808.7	12.37	0.3248	A	0.9794
798.3	12.53	16.88	A	0.9794
795.6	12.57	27.35	A	0.9794
794.6	12.58	12.83	A	0.9794
789.8	12.66	51.84	A	0.9794
782.3	12.78	44.02	A	0.9794
763.4	13.1	5.497	A	0.9794
762.3	13.12	101.1	A	0.9794
758.2	13.19	1.681	A	0.9794
742.8	13.46	5.778	A	0.9794
740.7	13.5	7.357	A	0.9794
737.7	13.56	26.37	A	0.9794
723.7	13.82	0.5891	A	0.9794
719.4	13.9	0.5278	A	0.9794
717.2	13.94	2.791	A	0.9794
712.7	14.03	0.6308	A	0.9794
708.4	14.12	5.142	A	0.9794
703.5	14.21	0.8324	A	0.9794
691.2	14.47	9.374	A	0.9794
687.9	14.54	4.231	A	0.9794
680.4	14.7	2.757	A	0.9794
678.9	14.73	5.619	A	0.9794
673	14.86	14.43	A	0.9794
670	14.93	3.007	A	0.9794
664.4	15.05	0.3128	A	0.9794
654	15.29	13.63	A	0.9794
627.5	15.94	126.3	A	0.9794
624.6	16.01	2.262	A	0.9794
619	16.16	0.9074	A	0.9794
618.5	16.17	4.913	A	0.9794
616.8	16.21	0.4824	A	0.9794
611.8	16.34	0.6312	A	0.9794
607	16.48	13.23	A	0.9794
604.4	16.54	1.556	A	0.9794
590.3	16.94	1.992	A	0.9794
583.8	17.13	4.162	A	0.9794
578	17.3	2.482	A	0.9794
563.1	17.76	0.6155	A	0.9794
559.6	17.87	3.357	A	0.9794
554.9	18.02	4.642	A	0.9794
547.4	18.27	6.431	A	0.9794
537.8	18.59	1.202	A	0.9794
529.4	18.89	1.684	A	0.9794
520.5	19.21	1.911	A	0.9794
514.2	19.45	3.522	A	0.9794
510	19.61	0.9615	A	0.9794
493.3	20.27	0.27	A	0.9794
493.1	20.28	0.9957	A	0.9794
486.5	20.55	1.416	A	0.9794
482.2	20.74	0.83	A	0.9794
466.9	21.42	0.0186	A	0.9794
456.3	21.92	0.4756	A	0.9794
450.1	22.22	9.669	A	0.9794
439.8	22.74	1.946	A	0.9794
432.3	23.13	0.4933	A	0.9794
430.3	23.24	0.6595	A	0.9794
428.2	23.35	0.4922	A	0.9794
418.6	23.89	17.58	A	0.9794
396.7	25.21	0.9883	A	0.9794
395.5	25.29	3.281	A	0.9794
379.8	26.33	0.6674	A	0.9794
347.9	28.74	0.0405	A	0.9794
338.8	29.51	14.56	A	0.9794
329.3	30.37	1.633	A	0.9794
324.4	30.82	0.3222	A	0.9794
317.1	31.54	1.538	A	0.9794
311.8	32.08	28.72	A	0.9794
303.5	32.95	0.1623	A	0.9794
297.6	33.61	0.8542	A	0.9794
293.2	34.11	0.0231	A	0.9794
274.3	36.46	1.132	A	0.9794
263.2	38	2.413	A	0.9794
249.9	40.01	0.0378	A	0.9794
247	40.48	0.519	A	0.9794
214.8	46.56	0.1096	A	0.9794
193	51.8	1.911	A	0.9794
179.8	55.61	1.3	A	0.9794
173.8	57.54	0.6506	A	0.9794
159.2	62.82	0.5664	A	0.9794
142.6	70.15	0.571	A	0.9794
134.8	74.2	0.1743	A	0.9794
126.3	79.16	2.74	A	0.9794
122.2	81.84	0.5448	A	0.9794
111.9	89.37	0.8649	A	0.9794
94.31	106	1.342	A	0.9794
82.01	121.9	0.3338	A	0.9794
67.24	148.7	0.6195	A	0.9794
62.81	159.2	1.657	A	0.9794
52.12	191.9	0.8643	A	0.9794
33.33	300.1	0.0308	A	0.9794
20.71	483	0.043	A	0.9794
12.35	809.8	0.0045	A	0.9794
11.82	845.9	0.1149	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