NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3130	3.195	11.74	A	0.9597
3100	3.226	2.34	A	0.9597
3082	3.245	26.89	A	0.9597
3081	3.245	78.95	A	0.9597
3081	3.245	40.85	A	0.9597
3081	3.245	1.908	A	0.9597
3081	3.246	4.67	A	0.9597
3067	3.26	0.0204	A	0.9597
3067	3.261	0.8441	A	0.9597
3067	3.261	3.718	A	0.9597
3066	3.261	12.22	A	0.9597
3066	3.262	1.95	A	0.9597
3065	3.263	16.43	A	0.9597
3063	3.264	11.46	A	0.9597
3063	3.265	10.73	A	0.9597
3063	3.265	3.315	A	0.9597
3062	3.266	4.33	A	0.9597
3062	3.266	6.318	A	0.9597
3051	3.278	3.743	A	0.9597
3034	3.296	10.77	A	0.9597
1643	6.087	39.5	A	0.9691
1618	6.181	0.2091	A	0.9691
1614	6.196	4.216	A	0.9691
1608	6.218	7.447	A	0.9691
1596	6.265	24.06	A	0.9691
1594	6.274	198.3	A	0.9691
1584	6.313	855.9	A	0.9691
1580	6.329	50.85	A	0.9691
1577	6.34	31.51	A	0.9691
1568	6.377	23.03	A	0.9691
1563	6.4	43.63	A	0.9691
1555	6.431	3.398	A	0.9691
1551	6.446	4.706	A	0.9691
1549	6.455	99.81	A	0.9691
1514	6.606	3.833	A	0.9691
1511	6.616	2.866	A	0.9691
1508	6.631	23.17	A	0.9691
1502	6.66	230.8	A	0.9691
1490	6.713	123.3	A	0.9691
1483	6.744	4.637	A	0.9691
1471	6.797	7.364	A	0.9691
1465	6.824	0.1687	A	0.9691
1463	6.836	6.507	A	0.9691
1457	6.862	0.4582	A	0.9691
1452	6.888	16.03	A	0.9691
1449	6.903	74.53	A	0.9691
1445	6.92	23.35	A	0.9691
1438	6.956	5.911	A	0.9691
1430	6.992	1.183	A	0.9691
1423	7.025	2.93	A	0.9691
1420	7.04	11.37	A	0.9691
1417	7.058	10.85	A	0.9691
1409	7.099	1.93	A	0.9691
1404	7.121	0.62	A	0.9691
1402	7.135	0.2335	A	0.9691
1401	7.14	4.393	A	0.9691
1396	7.161	2.228	A	0.9691
1395	7.17	2.453	A	0.9691
1392	7.186	7.126	A	0.9691
1388	7.204	10.87	A	0.9691
1385	7.221	12.52	A	0.9691
1380	7.245	13.47	A	0.9691
1377	7.263	21.15	A	0.9691
1364	7.329	69.28	A	0.9691
1361	7.347	64.23	A	0.9691
1358	7.364	67.05	A	0.9691
1354	7.385	176.8	A	0.9691
1338	7.476	2.545	A	0.9691
1320	7.574	62.96	A	0.9691
1312	7.623	217	A	0.9691
1309	7.642	15.84	A	0.9691
1303	7.675	48.18	A	0.9691
1296	7.715	31.13	A	0.9691
1287	7.768	1.698	A	0.9691
1281	7.804	1.921	A	0.9691
1278	7.825	0.43	A	0.9691
1275	7.844	49.81	A	0.9691
1273	7.854	16.07	A	0.9691
1261	7.933	129.5	A	0.9691
1257	7.955	164.9	A	0.9691
1246	8.028	25.13	A	0.9691
1230	8.129	3.24	A	0.9691
1215	8.228	11.44	A	0.9691
1200	8.332	11.96	A	0.9691
1195	8.37	62.93	A	0.9691
1191	8.396	4.562	A	0.9691
1182	8.458	8.081	A	0.9691
1181	8.467	97.5	A	0.9691
1171	8.538	0.4937	A	0.9691
1161	8.616	12.4	A	0.9691
1157	8.64	31.32	A	0.9691
1153	8.67	3.229	A	0.9691
1137	8.796	1.875	A	0.9691
1122	8.915	4.129	A	0.9691
1114	8.977	4.975	A	0.9691
1104	9.058	1.723	A	0.9691
1094	9.138	18.12	A	0.9691
1078	9.276	5.467	A	0.9794
1034	9.674	0.3597	A	0.9794
1032	9.688	2.731	A	0.9794
1014	9.867	3.877	A	0.9794
1004	9.956	103.7	A	0.9794
993.7	10.06	25.05	A	0.9794
991.9	10.08	10.58	A	0.9794
989.1	10.11	2.594	A	0.9794
982.1	10.18	0.0228	A	0.9794
970.7	10.3	0.1078	A	0.9794
969.8	10.31	0.0486	A	0.9794
966.6	10.35	0.2896	A	0.9794
965.4	10.36	0.7254	A	0.9794
962.9	10.39	0.0112	A	0.9794
958.6	10.43	72.96	A	0.9794
951.6	10.51	14.78	A	0.9794
927.4	10.78	4.777	A	0.9794
917.8	10.9	47.07	A	0.9794
915.6	10.92	47.15	A	0.9794
905.1	11.05	87.28	A	0.9794
898.1	11.13	2.878	A	0.9794
891.6	11.22	9.923	A	0.9794
885.5	11.29	0.1799	A	0.9794
872.2	11.47	0.31	A	0.9794
870.5	11.49	0.1513	A	0.9794
852	11.74	0.1259	A	0.9794
833.2	12	4.202	A	0.9794
831.6	12.02	3.55	A	0.9794
825.7	12.11	0.8546	A	0.9794
822.6	12.16	3.603	A	0.9794
819.1	12.21	0.9791	A	0.9794
818.3	12.22	1.259	A	0.9794
810.5	12.34	8.24	A	0.9794
808.2	12.37	4.863	A	0.9794
796.4	12.56	0.5812	A	0.9794
791.3	12.64	35.89	A	0.9794
780.3	12.82	0.1865	A	0.9794
748.5	13.36	0.9958	A	0.9794
745.6	13.41	1.072	A	0.9794
744.9	13.42	2.874	A	0.9794
742.1	13.48	0.9166	A	0.9794
738.5	13.54	0.1435	A	0.9794
737.3	13.56	0.2766	A	0.9794
735.4	13.6	0.0229	A	0.9794
734.2	13.62	0.1628	A	0.9794
721.1	13.87	0.0608	A	0.9794
712.5	14.04	6.996	A	0.9794
705.1	14.18	5.358	A	0.9794
691.2	14.47	0.3524	A	0.9794
684.6	14.61	3.058	A	0.9794
681.1	14.68	0.1877	A	0.9794
663.5	15.07	0.0377	A	0.9794
646.6	15.47	0.2375	A	0.9794
645.7	15.49	0.6182	A	0.9794
643.1	15.55	0.4896	A	0.9794
628.6	15.91	0.6463	A	0.9794
623.2	16.05	1.415	A	0.9794
620.8	16.11	0.7116	A	0.9794
617.2	16.2	0.6128	A	0.9794
608.6	16.43	1.382	A	0.9794
602.8	16.59	0.1742	A	0.9794
601.5	16.63	0.95	A	0.9794
599	16.69	0.068	A	0.9794
592.3	16.88	0.6288	A	0.9794
588.6	16.99	0.5089	A	0.9794
583.9	17.13	0.0714	A	0.9794
582.6	17.16	0.0934	A	0.9794
581.9	17.18	1.457	A	0.9794
571.7	17.49	1.111	A	0.9794
565.8	17.67	14.33	A	0.9794
564.1	17.73	1.825	A	0.9794
561.7	17.8	1.589	A	0.9794
561	17.83	5.107	A	0.9794
551.1	18.15	0.7589	A	0.9794
536.8	18.63	1.154	A	0.9794
534.6	18.71	0.1884	A	0.9794
531	18.83	0.6131	A	0.9794
520.4	19.22	0.2291	A	0.9794
517	19.34	0.6386	A	0.9794
493.4	20.27	0.8443	A	0.9794
486.3	20.56	3.035	A	0.9794
484.4	20.64	0.3435	A	0.9794
473.1	21.14	5.466	A	0.9794
462.9	21.6	0.1341	A	0.9794
452	22.12	0.0054	A	0.9794
443.9	22.53	0.8337	A	0.9794
440.8	22.69	0.309	A	0.9794
414.4	24.13	0.3074	A	0.9794
397.6	25.15	0.2888	A	0.9794
389.9	25.65	1.303	A	0.9794
387.5	25.8	0.0731	A	0.9794
385.7	25.93	0.31	A	0.9794
382.3	26.16	0.2518	A	0.9794
370.6	26.98	0.1717	A	0.9794
366.1	27.32	0.3635	A	0.9794
361.1	27.69	1.016	A	0.9794
348.1	28.73	0.339	A	0.9794
343	29.16	0.5314	A	0.9794
331.3	30.19	0.435	A	0.9794
321.5	31.11	0.0676	A	0.9794
314.2	31.83	0.1389	A	0.9794
306.3	32.65	0.2794	A	0.9794
293.3	34.09	0.3316	A	0.9794
291.3	34.33	0.5779	A	0.9794
270.9	36.91	1.748	A	0.9794
263.1	38.02	4.026	A	0.9794
249.2	40.13	1.28	A	0.9794
238.6	41.91	1.797	A	0.9794
235.2	42.51	1.605	A	0.9794
230.4	43.41	0.3736	A	0.9794
221.9	45.07	0.9491	A	0.9794
217.7	45.92	0.3622	A	0.9794
212	47.18	4.517	A	0.9794
177.9	56.21	0.8323	A	0.9794
159.2	62.81	0.5014	A	0.9794
144.6	69.17	0.5348	A	0.9794
134.5	74.37	0.2549	A	0.9794
130	76.91	0.0639	A	0.9794
124.6	80.29	0.0285	A	0.9794
103.7	96.46	0.1723	A	0.9794
84.02	119	0.155	A	0.9794
64.64	154.7	0.8361	A	0.9794
50.45	198.2	2.733	A	0.9794
39.76	251.5	0.0038	A	0.9794
32.14	311.1	0.2926	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