NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3157	3.168	7.229	A	0.9597
3155	3.169	1.846	A	0.9597
3151	3.173	14.14	A	0.9597
3136	3.189	15.45	A	0.9597
3134	3.191	0.7807	A	0.9597
3130	3.195	60.6	A	0.9597
3130	3.195	42.5	A	0.9597
3128	3.197	2.45	A	0.9597
3113	3.212	3.815	A	0.9597
3112	3.213	14.44	A	0.9597
3111	3.214	1.144	A	0.9597
3110	3.215	9.533	A	0.9597
3109	3.216	2.883	A	0.9597
3107	3.219	13.71	A	0.9597
3106	3.219	3.168	A	0.9597
3104	3.221	6.506	A	0.9597
3102	3.224	5.879	A	0.9597
3099	3.227	20.98	A	0.9597
3095	3.231	2.095	A	0.9597
3094	3.232	5.848	A	0.9597
3093	3.233	3.084	A	0.9597
3092	3.234	0.9327	A	0.9597
3092	3.235	1.864	A	0.9597
3086	3.241	1.174	A	0.9597
3085	3.242	2.592	A	0.9597
3084	3.243	0.1983	A	0.9597
3082	3.245	0.0922	A	0.9597
3080	3.246	0.9118	A	0.9597
1603	6.237	19.39	A	0.9691
1602	6.241	13.08	A	0.9691
1601	6.245	106.8	A	0.9691
1594	6.275	27.17	A	0.9691
1589	6.293	115	A	0.9691
1581	6.327	497.6	A	0.9691
1573	6.358	39.51	A	0.9691
1569	6.372	298.3	A	0.9691
1567	6.383	113.5	A	0.9691
1561	6.406	8.038	A	0.9691
1560	6.41	15.28	A	0.9691
1555	6.429	642.3	A	0.9691
1552	6.442	1107	A	0.9691
1537	6.507	35.94	A	0.9691
1532	6.526	1043	A	0.9691
1530	6.536	609	A	0.9691
1525	6.557	70.16	A	0.9691
1518	6.586	8.081	A	0.9691
1517	6.594	164.7	A	0.9691
1500	6.666	23.77	A	0.9691
1498	6.677	77.84	A	0.9691
1490	6.711	270.9	A	0.9691
1481	6.751	77.68	A	0.9691
1480	6.755	47.99	A	0.9691
1466	6.822	13.49	A	0.9691
1465	6.824	12.21	A	0.9691
1458	6.859	14.1	A	0.9691
1453	6.884	7.214	A	0.9691
1449	6.9	217.1	A	0.9691
1445	6.922	148.1	A	0.9691
1440	6.947	133.6	A	0.9691
1436	6.963	118.1	A	0.9691
1426	7.015	28.99	A	0.9691
1418	7.052	34.18	A	0.9691
1410	7.092	62.68	A	0.9691
1406	7.112	172	A	0.9691
1403	7.127	338.2	A	0.9691
1391	7.19	5.338	A	0.9691
1378	7.258	85.4	A	0.9691
1371	7.296	185.9	A	0.9691
1367	7.316	32.1	A	0.9691
1364	7.333	259.7	A	0.9691
1360	7.351	173.2	A	0.9691
1352	7.399	28.79	A	0.9691
1347	7.424	338.3	A	0.9691
1340	7.464	111.1	A	0.9691
1339	7.468	159.7	A	0.9691
1337	7.482	65.18	A	0.9691
1329	7.523	260.5	A	0.9691
1329	7.527	549.2	A	0.9691
1323	7.56	39.59	A	0.9691
1314	7.61	204.2	A	0.9691
1310	7.635	452.8	A	0.9691
1308	7.644	204.1	A	0.9691
1304	7.671	61.95	A	0.9691
1299	7.701	207.9	A	0.9691
1294	7.729	402.9	A	0.9691
1283	7.796	18.06	A	0.9691
1277	7.83	471.4	A	0.9691
1271	7.869	422.6	A	0.9691
1264	7.913	62.88	A	0.9691
1259	7.946	638.7	A	0.9691
1256	7.964	55.81	A	0.9691
1254	7.977	12.34	A	0.9691
1250	7.997	59.94	A	0.9691
1245	8.035	25.58	A	0.9691
1232	8.119	60.92	A	0.9691
1220	8.196	11.97	A	0.9691
1211	8.257	437.8	A	0.9691
1205	8.301	80.32	A	0.9691
1197	8.353	45.66	A	0.9691
1189	8.408	136.3	A	0.9691
1186	8.429	478.7	A	0.9691
1179	8.481	35.09	A	0.9691
1175	8.508	46.79	A	0.9691
1170	8.546	434.8	A	0.9691
1154	8.663	12.47	A	0.9691
1149	8.705	2313	A	0.9691
1141	8.763	151.1	A	0.9691
1134	8.819	19.74	A	0.9691
1129	8.858	15.06	A	0.9691
1116	8.964	97.4	A	0.9691
1111	8.999	12.6	A	0.9691
1105	9.049	126.4	A	0.9691
1088	9.189	55.07	A	0.9691
1087	9.203	17.24	A	0.9691
1085	9.215	5.397	A	0.9794
1073	9.315	56.09	A	0.9794
1065	9.392	39.35	A	0.9794
1063	9.409	61.1	A	0.9794
1059	9.442	36.5	A	0.9794
1052	9.502	15.69	A	0.9794
1042	9.593	5.098	A	0.9794
1020	9.805	881	A	0.9794
996.4	10.04	7.67	A	0.9794
992.2	10.08	68.47	A	0.9794
991.1	10.09	0.1559	A	0.9794
990.7	10.09	1.12	A	0.9794
988.9	10.11	2.003	A	0.9794
988.7	10.11	134.4	A	0.9794
984.9	10.15	225.8	A	0.9794
982.7	10.18	1.179	A	0.9794
975	10.26	0.0428	A	0.9794
971.8	10.29	0.2285	A	0.9794
952.4	10.5	0.2093	A	0.9794
947	10.56	1.439	A	0.9794
942	10.62	0.2562	A	0.9794
934.8	10.7	0.4443	A	0.9794
933.1	10.72	0.1656	A	0.9794
929.6	10.76	1.051	A	0.9794
908.1	11.01	109.1	A	0.9794
901.2	11.1	0.008	A	0.9794
895.4	11.17	0.3595	A	0.9794
887.4	11.27	33.44	A	0.9794
865.5	11.55	10.49	A	0.9794
858.5	11.65	1.08	A	0.9794
857.5	11.66	5.237	A	0.9794
856.6	11.67	0.3568	A	0.9794
856.1	11.68	42.99	A	0.9794
852.9	11.72	16.85	A	0.9794
848.2	11.79	2.446	A	0.9794
843.6	11.85	24.26	A	0.9794
838.6	11.92	1.685	A	0.9794
830.6	12.04	8.052	A	0.9794
816.5	12.25	16.12	A	0.9794
809.8	12.35	27.97	A	0.9794
799.2	12.51	26.13	A	0.9794
797.5	12.54	26.46	A	0.9794
786.9	12.71	4.803	A	0.9794
769	13	9.288	A	0.9794
765.1	13.07	23.32	A	0.9794
764.2	13.09	24.4	A	0.9794
757.9	13.19	38.02	A	0.9794
757.5	13.2	60.21	A	0.9794
754.1	13.26	301.3	A	0.9794
750.3	13.33	41.03	A	0.9794
745.8	13.41	13.34	A	0.9794
743.8	13.44	23.73	A	0.9794
739.9	13.52	4.85	A	0.9794
729.9	13.7	9.704	A	0.9794
715.4	13.98	17.96	A	0.9794
715.2	13.98	0.904	A	0.9794
709.8	14.09	9.28	A	0.9794
708	14.12	1.699	A	0.9794
703.4	14.22	30.61	A	0.9794
702.5	14.24	36.69	A	0.9794
695	14.39	248.7	A	0.9794
687.7	14.54	2.92	A	0.9794
686.2	14.57	127.2	A	0.9794
676.8	14.78	1.783	A	0.9794
665.4	15.03	0.9385	A	0.9794
664.2	15.06	1.05	A	0.9794
654	15.29	0.2127	A	0.9794
649.3	15.4	5.2	A	0.9794
647.9	15.44	2.361	A	0.9794
632.1	15.82	18.23	A	0.9794
629	15.9	0.7445	A	0.9794
621.4	16.09	11.83	A	0.9794
621.2	16.1	3.73	A	0.9794
610.8	16.37	278.5	A	0.9794
609.5	16.41	54.28	A	0.9794
602.8	16.59	21.37	A	0.9794
602	16.61	41.21	A	0.9794
598.8	16.7	10.77	A	0.9794
593.8	16.84	0.587	A	0.9794
576	17.36	25.83	A	0.9794
561.6	17.8	0.2314	A	0.9794
560.3	17.85	5.447	A	0.9794
553.5	18.07	22.34	A	0.9794
543.9	18.39	35.46	A	0.9794
538.5	18.57	2.208	A	0.9794
525.8	19.02	2.231	A	0.9794
522.8	19.13	9.191	A	0.9794
520.2	19.22	2.629	A	0.9794
514.5	19.44	32.06	A	0.9794
511.6	19.55	0.4128	A	0.9794
504.9	19.8	7.61	A	0.9794
495.4	20.18	5.729	A	0.9794
489.4	20.43	27.72	A	0.9794
472.9	21.15	1.134	A	0.9794
471.2	21.22	1.499	A	0.9794
458.5	21.81	0.2292	A	0.9794
450.7	22.19	16.28	A	0.9794
446.5	22.39	3.947	A	0.9794
443.7	22.54	0.465	A	0.9794
432.7	23.11	0.23	A	0.9794
430.7	23.22	54.09	A	0.9794
427.6	23.38	0.4977	A	0.9794
421.8	23.71	1.218	A	0.9794
404.8	24.71	2.523	A	0.9794
388.3	25.75	210.8	A	0.9794
385	25.97	1.603	A	0.9794
378.9	26.39	4.462	A	0.9794
371.4	26.93	1.534	A	0.9794
364	27.47	93	A	0.9794
347.7	28.76	1.522	A	0.9794
332.3	30.09	4.435	A	0.9794
314.3	31.81	22.37	A	0.9794
310.2	32.23	1.144	A	0.9794
298.5	33.5	5.138	A	0.9794
291.1	34.35	4.769	A	0.9794
286.5	34.9	6.031	A	0.9794
266.8	37.48	59.69	A	0.9794
263.4	37.97	1.746	A	0.9794
258	38.76	0.5129	A	0.9794
248.4	40.25	2.529	A	0.9794
234.8	42.6	2.668	A	0.9794
224.4	44.57	40.28	A	0.9794
201.6	49.61	3.822	A	0.9794
182	54.94	2.17	A	0.9794
171.3	58.39	1.766	A	0.9794
169.4	59.01	20.56	A	0.9794
148	67.58	7.355	A	0.9794
140.4	71.23	2.668	A	0.9794
135.9	73.58	0.3693	A	0.9794
126.7	78.9	1.195	A	0.9794
123	81.28	3.463	A	0.9794
116.2	86.07	0.6303	A	0.9794
97.51	102.6	0.6079	A	0.9794
73.14	136.7	1.376	A	0.9794
69.09	144.7	0.3561	A	0.9794
66.36	150.7	0.1172	A	0.9794
57.29	174.6	0.1059	A	0.9794
53.41	187.2	0.0029	A	0.9794
44.28	225.8	1.263	A	0.9794
32.39	308.7	0.1292	A	0.9794
29.04	344.3	0.1357	A	0.9794
11.76	850.1	0.0433	A	0.9794
8.318	1202	0.1396	A	0.9794
5.331	1876	0.0897	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