NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3085	3.241	14.88	A	0.9597
3082	3.245	32.44	A	0.9597
3081	3.245	65.4	A	0.9597
3081	3.245	22.76	A	0.9597
3081	3.246	12.17	A	0.9597
3081	3.246	13.19	A	0.9597
3067	3.26	0.433	A	0.9597
3067	3.261	0.1894	A	0.9597
3067	3.261	6.569	A	0.9597
3066	3.261	8.248	A	0.9597
3066	3.262	2.031	A	0.9597
3065	3.263	21.8	A	0.9597
3063	3.264	11.16	A	0.9597
3062	3.265	13.2	A	0.9597
3062	3.266	3.288	A	0.9597
3062	3.266	2.742	A	0.9597
3061	3.266	4.858	A	0.9597
3017	3.314	14.54	A	0.9597
2974	3.362	10.41	A	0.9597
2924	3.419	21.69	A	0.9597
1615	6.19	2.639	A	0.9691
1611	6.209	6.895	A	0.9691
1603	6.237	0.7222	A	0.9691
1595	6.27	0.0278	A	0.9691
1590	6.29	13.75	A	0.9691
1588	6.297	7.324	A	0.9691
1587	6.301	1094	A	0.9691
1574	6.355	113.4	A	0.9691
1572	6.361	14.33	A	0.9691
1567	6.384	1.613	A	0.9691
1562	6.401	0.3002	A	0.9691
1556	6.425	10.71	A	0.9691
1542	6.484	0.645	A	0.9691
1517	6.593	11.71	A	0.9691
1509	6.628	20.9	A	0.9691
1506	6.641	1.805	A	0.9691
1497	6.681	243.8	A	0.9691
1494	6.694	20.28	A	0.9691
1490	6.714	28.51	A	0.9691
1480	6.756	2.405	A	0.9691
1477	6.769	13.27	A	0.9691
1466	6.821	5.877	A	0.9691
1465	6.827	10.16	A	0.9691
1460	6.849	4.019	A	0.9691
1457	6.862	6.704	A	0.9691
1452	6.885	0.2793	A	0.9691
1448	6.907	68.25	A	0.9691
1444	6.926	13.84	A	0.9691
1433	6.976	3.302	A	0.9691
1427	7.006	4.229	A	0.9691
1423	7.027	4.221	A	0.9691
1414	7.072	7.036	A	0.9691
1409	7.097	1.401	A	0.9691
1404	7.12	4.479	A	0.9691
1403	7.128	0.0649	A	0.9691
1399	7.146	0.0468	A	0.9691
1398	7.153	2.202	A	0.9691
1392	7.183	15.48	A	0.9691
1391	7.19	55.22	A	0.9691
1390	7.192	3.91	A	0.9691
1389	7.198	12.06	A	0.9691
1387	7.208	7.768	A	0.9691
1383	7.229	1.319	A	0.9691
1380	7.244	10.82	A	0.9691
1367	7.316	96.44	A	0.9691
1361	7.35	15.48	A	0.9691
1358	7.364	70.43	A	0.9691
1356	7.377	70.43	A	0.9691
1340	7.464	2.28	A	0.9691
1318	7.588	122.5	A	0.9691
1311	7.626	141.1	A	0.9691
1307	7.652	26.65	A	0.9691
1298	7.703	30.68	A	0.9691
1285	7.78	30.89	A	0.9691
1281	7.807	5.22	A	0.9691
1275	7.844	18.85	A	0.9691
1271	7.866	20.54	A	0.9691
1270	7.871	23.67	A	0.9691
1265	7.906	75.01	A	0.9691
1252	7.99	15.7	A	0.9691
1243	8.046	115.8	A	0.9691
1232	8.118	64.58	A	0.9691
1221	8.188	0.6968	A	0.9691
1202	8.322	9.476	A	0.9691
1194	8.372	17.46	A	0.9691
1191	8.393	20.31	A	0.9691
1184	8.449	52.38	A	0.9691
1181	8.466	14.56	A	0.9691
1165	8.587	17.31	A	0.9691
1159	8.626	36.27	A	0.9691
1156	8.653	1.381	A	0.9691
1154	8.663	4.207	A	0.9691
1135	8.807	5.249	A	0.9691
1120	8.927	0.5473	A	0.9691
1114	8.976	2.434	A	0.9691
1102	9.072	1.385	A	0.9691
1094	9.14	13.41	A	0.9691
1065	9.386	4.697	A	0.9794
1053	9.493	2.378	A	0.9794
1039	9.629	3.968	A	0.9794
1018	9.821	17.37	A	0.9794
1014	9.867	0.6505	A	0.9794
995.4	10.05	24.53	A	0.9794
990.6	10.1	3.666	A	0.9794
988.7	10.11	8.738	A	0.9794
982.1	10.18	0.8744	A	0.9794
970	10.31	0.0027	A	0.9794
968.3	10.33	0.0172	A	0.9794
966.9	10.34	0.0083	A	0.9794
963.4	10.38	0.01	A	0.9794
962.8	10.39	0.0042	A	0.9794
940	10.64	0.7739	A	0.9794
910.6	10.98	120.8	A	0.9794
904.4	11.06	55.45	A	0.9794
903.9	11.06	2.53	A	0.9794
893.8	11.19	0.0028	A	0.9794
891.7	11.21	0.4645	A	0.9794
883.7	11.32	1.785	A	0.9794
871.5	11.47	0.1036	A	0.9794
868.5	11.51	16.88	A	0.9794
861.8	11.6	2.05	A	0.9794
849.9	11.77	0.1314	A	0.9794
831.5	12.03	0.0429	A	0.9794
830.7	12.04	11.07	A	0.9794
824.9	12.12	0.0018	A	0.9794
822.3	12.16	0.4575	A	0.9794
818.7	12.21	0.0566	A	0.9794
818.3	12.22	1.009	A	0.9794
807.3	12.39	2.102	A	0.9794
799.2	12.51	1.316	A	0.9794
791.3	12.64	1.526	A	0.9794
790.9	12.64	31.91	A	0.9794
752.8	13.28	1.899	A	0.9794
749	13.35	1.024	A	0.9794
743.4	13.45	0.0049	A	0.9794
738.2	13.55	0.002	A	0.9794
737.1	13.57	0.0058	A	0.9794
735.2	13.6	0.0055	A	0.9794
733.3	13.64	0.0289	A	0.9794
723.8	13.82	0.0842	A	0.9794
723.7	13.82	1.471	A	0.9794
708.2	14.12	8.603	A	0.9794
696.8	14.35	0.2206	A	0.9794
687	14.56	36.63	A	0.9794
683.7	14.63	0.9619	A	0.9794
681.9	14.66	0.0011	A	0.9794
646.7	15.46	1.507	A	0.9794
645.7	15.49	0.1906	A	0.9794
641.9	15.58	0.3692	A	0.9794
636.5	15.71	0.4016	A	0.9794
631.2	15.84	9.896	A	0.9794
626.3	15.97	0.0003	A	0.9794
622.2	16.07	0.0901	A	0.9794
618	16.18	0.2631	A	0.9794
604.2	16.55	0.0546	A	0.9794
602	16.61	0.595	A	0.9794
601.9	16.62	0.0046	A	0.9794
598.2	16.72	0.0021	A	0.9794
592.9	16.87	0.0007	A	0.9794
589.5	16.96	0.8014	A	0.9794
582.4	17.17	0.0015	A	0.9794
580.5	17.23	0.014	A	0.9794
573.3	17.44	1.168	A	0.9794
568.4	17.59	12.8	A	0.9794
566.2	17.66	10.57	A	0.9794
564.6	17.71	2.794	A	0.9794
562.3	17.78	0.2782	A	0.9794
559.4	17.88	3.252	A	0.9794
544.7	18.36	2.861	A	0.9794
538.1	18.58	0.5142	A	0.9794
534.7	18.7	4.307	A	0.9794
529.2	18.9	0.2854	A	0.9794
526.1	19.01	1.47	A	0.9794
510.5	19.59	1.212	A	0.9794
491.1	20.36	4.412	A	0.9794
485.8	20.59	2.908	A	0.9794
479	20.88	0.4008	A	0.9794
468.3	21.36	0.5352	A	0.9794
459.8	21.75	0.5116	A	0.9794
449.4	22.25	0.1359	A	0.9794
440.1	22.72	0.0036	A	0.9794
438.6	22.8	2.454	A	0.9794
409.6	24.42	0.5092	A	0.9794
404.7	24.71	0.1929	A	0.9794
386	25.91	0.0151	A	0.9794
385.4	25.95	0.0064	A	0.9794
381.9	26.19	0.0223	A	0.9794
378.9	26.39	0.7361	A	0.9794
370.8	26.97	0.0291	A	0.9794
362.6	27.58	0.085	A	0.9794
359.4	27.83	1.915	A	0.9794
345	28.99	0.0072	A	0.9794
332.7	30.06	0.6577	A	0.9794
319	31.35	0.2625	A	0.9794
314.2	31.82	0.0299	A	0.9794
309.8	32.28	0.0006	A	0.9794
294.1	34	0.0426	A	0.9794
290.7	34.4	1.223	A	0.9794
288.8	34.63	0.7597	A	0.9794
263.9	37.89	7.146	A	0.9794
257.2	38.88	0.8757	A	0.9794
249.3	40.11	0.0136	A	0.9794
233.2	42.88	1.727	A	0.9794
229.6	43.55	0.623	A	0.9794
220.8	45.29	1.143	A	0.9794
219.8	45.5	1.054	A	0.9794
218.4	45.8	0.1411	A	0.9794
190	52.64	0.0128	A	0.9794
174	57.48	0.6147	A	0.9794
142.1	70.38	0.0301	A	0.9794
135.8	73.65	0.0448	A	0.9794
128.2	77.98	0	A	0.9794
123.3	81.12	13.2	A	0.9794
110.1	90.84	0.0085	A	0.9794
95.23	105	0.0008	A	0.9794
69.12	144.7	0.1261	A	0.9794
51.57	193.9	3.83	A	0.9794
40.07	249.6	0.0515	A	0.9794
35.55	281.3	0.0783	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