NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3053	3.276	118.3	A₁	0.9597
3052	3.276	158.9	B₂	0.9597
3050	3.278	83.71	A₁	0.9597
3050	3.279	295.6	B₂	0.9597
3048	3.281	125.5	A₁	0.9597
3048	3.281	11.69	B₂	0.9597
3037	3.293	65.04	A₁	0.9597
3036	3.293	45.42	A₁	0.9597
3034	3.296	11.71	B₂	0.9597
3033	3.297	33.89	A₁	0.9597
3033	3.297	2.169	B₂	0.9597
3032	3.298	6.059	B₂	0.9597
3031	3.3	4.452	A₁	0.9597
3030	3.3	0.6849	A₁	0.9597
3030	3.3	4.773	B₂	0.9597
3029	3.302	13.47	A₁	0.9597
3029	3.302	86.72	B₂	0.9597
3025	3.305	3.208	B₂	0.9597
3025	3.305	0.0025	A₁	0.9597
1624	6.158	0.3381	A₁	0.9691
1618	6.18	25.81	B₂	0.9691
1615	6.193	0.45	A₁	0.9691
1614	6.195	18.88	B₂	0.9691
1599	6.256	20.5	B₂	0.9691
1596	6.264	0.0433	A₁	0.9691
1592	6.282	649.9	B₂	0.9691
1587	6.301	0.2727	A₁	0.9691
1581	6.326	310.5	B₂	0.9691
1581	6.326	87.63	A₁	0.9691
1570	6.371	7.685	A₁	0.9691
1559	6.415	1.624	A₁	0.9691
1551	6.447	193.3	B₂	0.9691
1542	6.484	1.436	B₂	0.9691
1531	6.533	10.94	A₁	0.9691
1509	6.628	32.32	A₁	0.9691
1500	6.668	25.88	B₂	0.9691
1500	6.668	0.0194	A₁	0.9691
1491	6.708	1.881	B₂	0.9691
1484	6.738	52.1	B₂	0.9691
1476	6.773	27.64	A₁	0.9691
1474	6.782	21.23	B₂	0.9691
1464	6.832	15.45	A₁	0.9691
1457	6.864	0.5725	B₂	0.9691
1450	6.897	5.462	A₁	0.9691
1445	6.919	14.41	B₂	0.9691
1442	6.933	1.073	A₁	0.9691
1435	6.97	22.23	B₂	0.9691
1424	7.024	2.743	A₁	0.9691
1420	7.042	92.77	B₂	0.9691
1417	7.058	53.76	B₂	0.9691
1413	7.075	13.3	A₁	0.9691
1410	7.09	0.0345	B₂	0.9691
1403	7.128	10.15	A₁	0.9691
1402	7.13	2.13	A₁	0.9691
1391	7.188	2.423	A₁	0.9691
1391	7.189	0.5859	B₂	0.9691
1387	7.21	0.1007	B₂	0.9691
1380	7.245	0.8656	A₁	0.9691
1379	7.25	13.83	B₂	0.9691
1375	7.271	11.91	B₂	0.9691
1371	7.296	0.2106	A₁	0.9691
1367	7.317	0.2842	A₁	0.9691
1366	7.321	0.4581	B₂	0.9691
1358	7.366	0.0509	B₂	0.9691
1353	7.391	3.808	A₁	0.9691
1348	7.417	3.576	A₁	0.9691
1339	7.469	99.01	B₂	0.9691
1328	7.531	15.21	B₂	0.9691
1324	7.555	34.28	A₁	0.9691
1322	7.565	185.6	B₂	0.9691
1313	7.614	110.6	A₁	0.9691
1301	7.689	332.3	B₂	0.9691
1299	7.696	84.75	A₁	0.9691
1284	7.79	89.24	B₂	0.9691
1277	7.829	5.793	A₁	0.9691
1268	7.887	6.532	B₂	0.9691
1266	7.899	28.46	A₁	0.9691
1251	7.993	5.378	A₁	0.9691
1237	8.085	43.04	B₂	0.9691
1229	8.139	1.744	B₂	0.9691
1218	8.208	87.7	A₁	0.9691
1216	8.223	0.0422	B₂	0.9691
1210	8.264	7.13	A₁	0.9691
1197	8.351	5.881	B₂	0.9691
1194	8.375	16.78	A₁	0.9691
1184	8.449	13.65	A₁	0.9691
1177	8.494	85.41	B₂	0.9691
1173	8.524	0.3927	B₂	0.9691
1171	8.54	26.45	A₁	0.9691
1154	8.663	215	B₂	0.9691
1150	8.697	11.6	A₁	0.9691
1149	8.706	0.0132	B₂	0.9691
1136	8.805	25.22	A₁	0.9691
1136	8.805	3.327	B₂	0.9691
1122	8.913	3.301	B₂	0.9691
1121	8.918	4.106	A₁	0.9691
1098	9.107	1.435	A₁	0.9691
1078	9.28	17.02	B₂	0.9794
1077	9.282	0.2715	A₁	0.9691
1064	9.402	2.888	B₂	0.9794
1039	9.621	0.0635	A₁	0.9794
1021	9.79	0.006	A₁	0.9794
1019	9.813	0.453	B₂	0.9794
1010	9.904	10.04	B₂	0.9794
939.3	10.65	0.0046	B₁	0.9794
938.6	10.65	0	A₂	0.9794
930	10.75	0.0048	B₁	0.9794
929.9	10.75	0	A₂	0.9794
927.2	10.79	0.0184	A₁	0.9794
916.6	10.91	0.6284	B₂	0.9794
909.1	11	0.8113	B₁	0.9794
909.1	11	0	A₂	0.9794
907.2	11.02	0.703	A₁	0.9794
901.9	11.09	8.011	B₂	0.9794
887.5	11.27	0.0234	A₁	0.9794
873.2	11.45	73.61	B₁	0.9794
856.3	11.68	0	A₂	0.9794
856.2	11.68	1.516	A₁	0.9794
852.8	11.73	116.9	B₁	0.9794
844.7	11.84	26.63	B₁	0.9794
844.4	11.84	1.168	A₁	0.9794
836.8	11.95	0	A₂	0.9794
832.4	12.01	2.436	B₂	0.9794
830.7	12.04	0	A₂	0.9794
822.2	12.16	0.0292	B₂	0.9794
813	12.3	7.737	B₁	0.9794
801.6	12.48	0	A₂	0.9794
795	12.58	3.441	B₁	0.9794
792	12.63	0.0144	A₁	0.9794
783.7	12.76	0	A₂	0.9794
779.2	12.83	9.915	B₁	0.9794
767.8	13.02	3.893	B₂	0.9794
766.2	13.05	0	A₂	0.9794
761.9	13.13	3.482	B₁	0.9794
759.9	13.16	0	A₂	0.9794
750.7	13.32	1.262	B₁	0.9794
748	13.37	1.04	B₂	0.9794
736.2	13.58	0.0662	B₁	0.9794
732.5	13.65	0	A₂	0.9794
732.1	13.66	0.0879	A₁	0.9794
729.2	13.71	0.1963	B₁	0.9794
722.8	13.83	0	A₂	0.9794
719.8	13.89	2.086	B₂	0.9794
702.1	14.24	0.1443	B₁	0.9794
700.2	14.28	1.931	B₁	0.9794
694.8	14.39	0.4709	A₁	0.9794
688.9	14.52	0	A₂	0.9794
688.8	14.52	0.4368	A₁	0.9794
676.2	14.79	5.111	B₂	0.9794
665.3	15.03	0	A₂	0.9794
664.6	15.05	0.4608	B₂	0.9794
664.3	15.05	1.793	A₁	0.9794
652.3	15.33	3.621	B₁	0.9794
643.3	15.54	0.5071	A₁	0.9794
623.6	16.04	4.514	B₂	0.9794
617.5	16.19	3.976	B₁	0.9794
615.6	16.24	1.477	A₁	0.9794
607.3	16.47	0	A₂	0.9794
606.9	16.48	0.9775	B₂	0.9794
600.6	16.65	6.402	B₁	0.9794
598.8	16.7	0	A₂	0.9794
598.8	16.7	2.147	B₁	0.9794
591.8	16.9	0	A₂	0.9794
578.9	17.27	4.794	B₂	0.9794
578.1	17.3	0.1012	B₁	0.9794
577.8	17.31	0.2392	A₁	0.9794
570.3	17.54	0.7335	B₁	0.9794
565.2	17.69	0	A₂	0.9794
557.6	17.93	0.0056	B₁	0.9794
557.3	17.94	0	A₂	0.9794
549.9	18.19	0.0486	B₂	0.9794
544.3	18.37	0	A₂	0.9794
539.2	18.55	1.746	A₁	0.9794
537.2	18.62	0.7353	B₂	0.9794
523.8	19.09	1.256	B₂	0.9794
522.9	19.12	0.6188	A₁	0.9794
521.1	19.19	0.0195	B₁	0.9794
500.7	19.97	0.0062	A₁	0.9794
491.6	20.34	7.434	B₂	0.9794
487.8	20.5	0	A₂	0.9794
487.3	20.52	2.49	A₁	0.9794
464.6	21.52	0.1626	B₁	0.9794
450.3	22.21	2.359	B₂	0.9794
442.3	22.61	0	A₂	0.9794
437.3	22.87	2.021	B₂	0.9794
424	23.59	0.3555	A₁	0.9794
414.5	24.12	0.0011	B₁	0.9794
401.2	24.93	1.415	B₁	0.9794
400.4	24.97	0	A₂	0.9794
398.1	25.12	0	A₂	0.9794
383.7	26.07	0.1966	B₁	0.9794
378.1	26.45	3.869	B₂	0.9794
372.6	26.84	0.4399	A₁	0.9794
366	27.32	1.331	B₁	0.9794
355.6	28.12	0.4666	A₁	0.9794
350	28.57	0	A₂	0.9794
338.8	29.52	0.7363	B₁	0.9794
331.4	30.18	0.8046	B₂	0.9794
320.6	31.19	0	A₂	0.9794
320.1	31.24	0	A₁	0.9794
317.9	31.45	0.7522	B₁	0.9794
306.5	32.63	15.99	B₂	0.9794
294	34.01	0	A₂	0.9794
290.8	34.38	0.1412	B₁	0.9794
261.9	38.18	0	A₂	0.9794
249.5	40.08	0.1102	B₁	0.9794
235	42.56	0.0049	A₁	0.9794
234.7	42.6	9.393	B₂	0.9794
217.1	46.07	0.5421	B₁	0.9794
208	48.08	0	A₂	0.9794
186.1	53.72	6.776	A₁	0.9794
179.9	55.57	0.9741	B₁	0.9794
179.7	55.65	0	A₂	0.9794
172.5	57.96	0.499	B₁	0.9794
150.2	66.59	0	A₂	0.9794
120.7	82.87	0.0285	B₁	0.9794
104.7	95.47	0	A₂	0.9794
81.93	122.1	0.0099	B₁	0.9794
71.81	139.3	0	A₂	0.9794
66.4	150.6	0.4917	B₁	0.9794
32.64	306.4	0	A₂	0.9794
31.88	313.6	0.0812	B₁	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