NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3157	3.167	9.624	A	0.9597
3145	3.179	22.37	A	0.9597
3134	3.191	2.07	A	0.9597
3129	3.196	42.85	A	0.9597
3127	3.198	55.12	A	0.9597
3121	3.204	7.363	A	0.9597
3118	3.207	57.6	A	0.9597
3117	3.208	5.701	A	0.9597
3108	3.217	3.631	A	0.9597
3106	3.22	3.109	A	0.9597
3104	3.222	11.74	A	0.9597
3100	3.226	9.048	A	0.9597
3099	3.227	10.17	A	0.9597
3098	3.228	1.798	A	0.9597
3097	3.229	12.84	A	0.9597
3096	3.23	2.28	A	0.9597
3093	3.233	8.45	A	0.9597
3086	3.24	15.93	A	0.9597
3086	3.241	13.94	A	0.9597
3084	3.242	29.83	A	0.9597
3082	3.244	6.161	A	0.9597
3082	3.245	16.8	A	0.9597
3075	3.252	1.372	A	0.9597
3074	3.253	0.7204	A	0.9597
3072	3.255	0.0654	A	0.9597
3070	3.258	0.1797	A	0.9597
1614	6.196	2.123	A	0.9691
1613	6.201	6.359	A	0.9691
1608	6.219	6.576	A	0.9691
1606	6.228	188.6	A	0.9691
1595	6.268	114	A	0.9691
1591	6.286	377.6	A	0.9691
1585	6.308	5.969	A	0.9691
1578	6.336	147.4	A	0.9691
1576	6.345	74.77	A	0.9691
1572	6.362	497.8	A	0.9691
1567	6.383	242.5	A	0.9691
1555	6.429	75.69	A	0.9691
1550	6.451	64.44	A	0.9691
1545	6.471	153.6	A	0.9691
1539	6.497	19.97	A	0.9691
1527	6.549	54.54	A	0.9691
1517	6.59	408.2	A	0.9691
1508	6.632	42.81	A	0.9691
1500	6.667	36.23	A	0.9691
1490	6.709	25.19	A	0.9691
1486	6.732	14.93	A	0.9691
1477	6.772	29.81	A	0.9691
1474	6.783	30.25	A	0.9691
1470	6.802	11.79	A	0.9691
1464	6.83	52.6	A	0.9691
1459	6.852	4.24	A	0.9691
1451	6.894	34.97	A	0.9691
1446	6.917	236.3	A	0.9691
1440	6.944	6.683	A	0.9691
1439	6.947	6.82	A	0.9691
1433	6.978	26.01	A	0.9691
1418	7.052	15.36	A	0.9691
1405	7.12	37.17	A	0.9691
1389	7.201	44.88	A	0.9691
1379	7.253	223.7	A	0.9691
1376	7.269	23.01	A	0.9691
1369	7.305	23.64	A	0.9691
1365	7.327	147.3	A	0.9691
1356	7.374	58.6	A	0.9691
1350	7.408	9.447	A	0.9691
1342	7.45	34.48	A	0.9691
1340	7.465	97.26	A	0.9691
1332	7.508	14.6	A	0.9691
1331	7.513	48.31	A	0.9691
1329	7.527	259.7	A	0.9691
1322	7.565	130.2	A	0.9691
1319	7.581	156	A	0.9691
1313	7.618	828.1	A	0.9691
1306	7.658	255.4	A	0.9691
1299	7.7	95.8	A	0.9691
1285	7.781	17.91	A	0.9691
1281	7.804	75.88	A	0.9691
1281	7.806	14.37	A	0.9691
1277	7.831	103.4	A	0.9691
1268	7.885	5.5	A	0.9691
1263	7.917	90.83	A	0.9691
1250	7.997	113.3	A	0.9691
1244	8.039	131.7	A	0.9691
1242	8.051	148.6	A	0.9691
1237	8.083	186.5	A	0.9691
1228	8.141	17.83	A	0.9691
1219	8.203	15.54	A	0.9691
1212	8.251	288.1	A	0.9691
1195	8.366	8.113	A	0.9691
1191	8.396	44.67	A	0.9691
1181	8.471	0.2644	A	0.9691
1178	8.487	37.21	A	0.9691
1175	8.512	6.941	A	0.9691
1170	8.546	7.157	A	0.9691
1167	8.567	7.758	A	0.9691
1155	8.656	13.42	A	0.9691
1133	8.825	3.41	A	0.9691
1129	8.857	15.79	A	0.9691
1120	8.931	41.98	A	0.9691
1113	8.981	37.75	A	0.9691
1106	9.038	2.681	A	0.9691
1090	9.171	41.03	A	0.9691
1084	9.222	3.145	A	0.9691
1076	9.292	4.949	A	0.9794
1070	9.349	1.733	A	0.9794
1066	9.383	7.266	A	0.9794
1060	9.434	39.46	A	0.9794
1056	9.472	11.18	A	0.9794
1054	9.484	21.69	A	0.9794
1032	9.688	11.63	A	0.9794
1001	9.991	11.38	A	0.9794
1001	9.994	46.6	A	0.9794
994.6	10.05	5.306	A	0.9794
988.9	10.11	2.761	A	0.9794
979.8	10.21	0.0041	A	0.9794
975.2	10.25	0.0134	A	0.9794
974.6	10.26	0.0696	A	0.9794
967.8	10.33	0.0031	A	0.9794
959.8	10.42	0.0133	A	0.9794
944.7	10.59	0.0066	A	0.9794
936.6	10.68	0.6029	A	0.9794
930	10.75	0.9009	A	0.9794
926	10.8	0.1742	A	0.9794
925.7	10.8	0.517	A	0.9794
918.8	10.88	0.0282	A	0.9794
915.8	10.92	0.0255	A	0.9794
890.5	11.23	77.03	A	0.9794
889.5	11.24	7.649	A	0.9794
877.1	11.4	3.191	A	0.9794
859.8	11.63	4.808	A	0.9794
856.9	11.67	0.3424	A	0.9794
854.9	11.7	36.47	A	0.9794
853.3	11.72	0.7105	A	0.9794
850.8	11.75	0.0041	A	0.9794
840	11.91	3.678	A	0.9794
828.6	12.07	23.91	A	0.9794
819.2	12.21	12.22	A	0.9794
816.9	12.24	16.77	A	0.9794
808.1	12.38	18.01	A	0.9794
802.5	12.46	8.308	A	0.9794
793.2	12.61	24.24	A	0.9794
779.5	12.83	20.07	A	0.9794
771.7	12.96	16.81	A	0.9794
762.4	13.12	7.323	A	0.9794
762	13.12	2.887	A	0.9794
759.4	13.17	12.44	A	0.9794
758.9	13.18	54.84	A	0.9794
756.5	13.22	66.45	A	0.9794
754.9	13.25	84.83	A	0.9794
747.3	13.38	5.739	A	0.9794
737.6	13.56	2.442	A	0.9794
732.2	13.66	5.726	A	0.9794
724.1	13.81	4.222	A	0.9794
722.2	13.85	5.604	A	0.9794
715.2	13.98	0.7214	A	0.9794
710.3	14.08	20.1	A	0.9794
708.8	14.11	43.47	A	0.9794
707.3	14.14	1.382	A	0.9794
701.8	14.25	2.615	A	0.9794
693.9	14.41	13.22	A	0.9794
678.8	14.73	0.2321	A	0.9794
674.2	14.83	0.8856	A	0.9794
672.5	14.87	41.68	A	0.9794
655.8	15.25	8.012	A	0.9794
653.3	15.31	1.966	A	0.9794
642.3	15.57	0.7219	A	0.9794
638.8	15.66	3.039	A	0.9794
628.6	15.91	24.15	A	0.9794
622.6	16.06	0.9448	A	0.9794
619.1	16.15	0.4027	A	0.9794
617.2	16.2	1.989	A	0.9794
611.6	16.35	3.747	A	0.9794
604.7	16.54	5.515	A	0.9794
595.4	16.8	0.7539	A	0.9794
579.7	17.25	0.3143	A	0.9794
578.9	17.27	0.1136	A	0.9794
567.3	17.63	0.1235	A	0.9794
557.7	17.93	3.747	A	0.9794
548.8	18.22	0.1167	A	0.9794
547.7	18.26	0.7071	A	0.9794
538.5	18.57	1.119	A	0.9794
529.7	18.88	0.0207	A	0.9794
520.3	19.22	0.391	A	0.9794
518.1	19.3	1.819	A	0.9794
509.7	19.62	1.342	A	0.9794
487.9	20.5	1.021	A	0.9794
484.5	20.64	3.152	A	0.9794
483	20.7	0.0559	A	0.9794
462.8	21.61	0.0531	A	0.9794
458.9	21.79	0.3404	A	0.9794
456.9	21.89	0.7917	A	0.9794
453.7	22.04	1.658	A	0.9794
446.9	22.38	2.831	A	0.9794
440.7	22.69	2.403	A	0.9794
429.4	23.29	0.3412	A	0.9794
429	23.31	0.781	A	0.9794
425.2	23.52	10.51	A	0.9794
408	24.51	1.387	A	0.9794
403.8	24.76	8.915	A	0.9794
386.5	25.88	0.3979	A	0.9794
369.4	27.07	0.7643	A	0.9794
343.5	29.11	7.678	A	0.9794
320.7	31.19	0.3493	A	0.9794
315.2	31.72	0.5233	A	0.9794
312.1	32.04	10.62	A	0.9794
297.7	33.59	0.3051	A	0.9794
296.7	33.7	0.4563	A	0.9794
288.9	34.62	0.089	A	0.9794
282.6	35.38	3.985	A	0.9794
273	36.63	3.941	A	0.9794
268.1	37.3	0.0231	A	0.9794
247	40.49	1.72	A	0.9794
238.3	41.96	0.2246	A	0.9794
202.1	49.49	0.3339	A	0.9794
182	54.95	2.748	A	0.9794
177.9	56.2	0.4224	A	0.9794
155.4	64.35	1.304	A	0.9794
149.8	66.75	1.445	A	0.9794
145	68.98	1.953	A	0.9794
137.9	72.53	0.2296	A	0.9794
125.6	79.65	0.0432	A	0.9794
115.4	86.68	2.244	A	0.9794
90.72	110.2	0.159	A	0.9794
74.17	134.8	0.0579	A	0.9794
67.66	147.8	0.2665	A	0.9794
65.92	151.7	0.1435	A	0.9794
59.51	168	0.1441	A	0.9794
47.74	209.5	0.5381	A	0.9794
35.15	284.5	0.3506	A	0.9794
29.72	336.5	0.0241	A	0.9794
23.99	416.8	0.0316	A	0.9794
6.785	1474	0.0037	A	0.9794
4.996	2001	0.0042	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