NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3152	3.172	1.896	A	0.9597
3151	3.174	5.454	A	0.9597
3137	3.188	23.09	A	0.9597
3135	3.19	0.6411	A	0.9597
3132	3.192	56.76	A	0.9597
3132	3.193	7.867	A	0.9597
3129	3.196	7.797	A	0.9597
3127	3.198	17.45	A	0.9597
3125	3.2	11.91	A	0.9597
3114	3.211	2.76	A	0.9597
3114	3.212	3.257	A	0.9597
3112	3.213	5.718	A	0.9597
3110	3.215	7.56	A	0.9597
3109	3.217	8.854	A	0.9597
3108	3.217	2.837	A	0.9597
3108	3.218	2.005	A	0.9597
3106	3.219	3.965	A	0.9597
3102	3.224	4.99	A	0.9597
3100	3.225	5.671	A	0.9597
3096	3.23	4.8	A	0.9597
3094	3.232	8.291	A	0.9597
3092	3.234	5.73	A	0.9597
3092	3.235	2.362	A	0.9597
3091	3.236	0.5998	A	0.9597
3090	3.236	2.704	A	0.9597
3085	3.241	0.1843	A	0.9597
3083	3.243	0.054	A	0.9597
3080	3.246	0.1345	A	0.9597
1607	6.224	8.764	A	0.9691
1602	6.241	25.84	A	0.9691
1599	6.254	79.86	A	0.9691
1595	6.271	9.576	A	0.9691
1593	6.278	95.75	A	0.9691
1578	6.335	675.9	A	0.9691
1572	6.36	415.7	A	0.9691
1566	6.388	2.497	A	0.9691
1559	6.415	252.2	A	0.9691
1557	6.423	89.58	A	0.9691
1555	6.431	14.36	A	0.9691
1550	6.452	1530	A	0.9691
1543	6.481	150.2	A	0.9691
1542	6.484	46.38	A	0.9691
1537	6.507	9.388	A	0.9691
1527	6.549	112.1	A	0.9691
1522	6.571	96.84	A	0.9691
1518	6.587	56.6	A	0.9691
1507	6.635	194	A	0.9691
1499	6.672	12.67	A	0.9691
1495	6.689	6.145	A	0.9691
1493	6.698	34.14	A	0.9691
1486	6.732	46.94	A	0.9691
1481	6.75	3.619	A	0.9691
1477	6.771	2.221	A	0.9691
1472	6.794	72.12	A	0.9691
1464	6.831	2.557	A	0.9691
1459	6.856	413.9	A	0.9691
1455	6.871	39.15	A	0.9691
1452	6.889	4.985	A	0.9691
1447	6.911	131.8	A	0.9691
1436	6.964	239.6	A	0.9691
1428	7	22.59	A	0.9691
1425	7.017	9.49	A	0.9691
1419	7.045	88.34	A	0.9691
1409	7.096	3.77	A	0.9691
1390	7.193	41.51	A	0.9691
1385	7.222	12.54	A	0.9691
1376	7.269	155	A	0.9691
1372	7.287	135	A	0.9691
1362	7.339	214.1	A	0.9691
1361	7.346	27.76	A	0.9691
1355	7.382	20.23	A	0.9691
1352	7.398	92.93	A	0.9691
1347	7.421	100.4	A	0.9691
1346	7.432	172.3	A	0.9691
1340	7.461	64.21	A	0.9691
1338	7.471	40.69	A	0.9691
1337	7.48	105	A	0.9691
1326	7.542	5.906	A	0.9691
1323	7.559	1099	A	0.9691
1317	7.592	82.92	A	0.9691
1314	7.613	689.3	A	0.9691
1312	7.624	75.48	A	0.9691
1302	7.68	96.43	A	0.9691
1297	7.711	97.97	A	0.9691
1288	7.765	72.29	A	0.9691
1287	7.771	395.8	A	0.9691
1275	7.841	12.33	A	0.9691
1269	7.883	122.6	A	0.9691
1263	7.915	77.55	A	0.9691
1260	7.937	236.1	A	0.9691
1256	7.964	76.43	A	0.9691
1250	8.003	80.32	A	0.9691
1248	8.013	133.6	A	0.9691
1243	8.047	889.5	A	0.9691
1235	8.094	33.79	A	0.9691
1235	8.1	51.99	A	0.9691
1232	8.119	38.11	A	0.9691
1218	8.213	6.328	A	0.9691
1202	8.319	42.52	A	0.9691
1185	8.437	1.975	A	0.9691
1181	8.464	50.71	A	0.9691
1180	8.477	53.91	A	0.9691
1175	8.507	47.43	A	0.9691
1172	8.529	22.57	A	0.9691
1171	8.536	1.321	A	0.9691
1152	8.682	7.162	A	0.9691
1149	8.706	6.148	A	0.9691
1138	8.791	4.566	A	0.9691
1131	8.841	2.796	A	0.9691
1122	8.913	5.811	A	0.9691
1112	8.994	0.9856	A	0.9691
1107	9.03	122.6	A	0.9691
1088	9.188	58.8	A	0.9691
1088	9.195	5.59	A	0.9794
1081	9.25	119.5	A	0.9691
1078	9.278	2.755	A	0.9794
1072	9.327	49.13	A	0.9794
1061	9.422	23.93	A	0.9794
1057	9.457	9.195	A	0.9794
1057	9.464	30.4	A	0.9794
1038	9.638	101.4	A	0.9794
1023	9.777	39.4	A	0.9794
997.1	10.03	13.73	A	0.9794
995.3	10.05	11.17	A	0.9794
992.8	10.07	0.0145	A	0.9794
990.6	10.1	0.0341	A	0.9794
988.7	10.11	2.235	A	0.9794
987.3	10.13	0.0737	A	0.9794
981	10.19	32.94	A	0.9794
974.4	10.26	0.0504	A	0.9794
969	10.32	0.0496	A	0.9794
966	10.35	0.0103	A	0.9794
952.7	10.5	0.1557	A	0.9794
944.2	10.59	0.2883	A	0.9794
941	10.63	0.092	A	0.9794
937.6	10.67	0.3237	A	0.9794
934.7	10.7	7.176	A	0.9794
926.9	10.79	0.2466	A	0.9794
905.3	11.05	8.293	A	0.9794
903.1	11.07	0.4396	A	0.9794
900.3	11.11	0.035	A	0.9794
897	11.15	0.3428	A	0.9794
891.3	11.22	23.51	A	0.9794
858.6	11.65	5.057	A	0.9794
855.7	11.69	0.2536	A	0.9794
853.7	11.71	0.0555	A	0.9794
849.4	11.77	13.58	A	0.9794
845.8	11.82	3.846	A	0.9794
840.5	11.9	37.24	A	0.9794
827.5	12.09	7.027	A	0.9794
817	12.24	39.08	A	0.9794
814.6	12.28	12.88	A	0.9794
811.5	12.32	18.74	A	0.9794
808.3	12.37	0.92	A	0.9794
796.6	12.55	27.58	A	0.9794
795.7	12.57	132.4	A	0.9794
793.5	12.6	21.7	A	0.9794
788.1	12.69	102	A	0.9794
776.2	12.88	13.45	A	0.9794
772.4	12.95	61.74	A	0.9794
760.8	13.14	50.08	A	0.9794
757.8	13.2	43.65	A	0.9794
756.2	13.22	81	A	0.9794
748.4	13.36	57.09	A	0.9794
746.3	13.4	7.815	A	0.9794
743.8	13.44	12.61	A	0.9794
739.3	13.53	10.31	A	0.9794
732.2	13.66	2.276	A	0.9794
730.3	13.69	1.799	A	0.9794
724.7	13.8	1.993	A	0.9794
721.7	13.86	22.22	A	0.9794
712.4	14.04	1.2	A	0.9794
707.9	14.13	0.311	A	0.9794
703.5	14.22	1.682	A	0.9794
699.2	14.3	0.0913	A	0.9794
690.4	14.49	8.348	A	0.9794
676	14.79	10.78	A	0.9794
670.2	14.92	7.424	A	0.9794
668.2	14.97	54.86	A	0.9794
654.8	15.27	30.22	A	0.9794
650.6	15.37	0.8197	A	0.9794
647.1	15.45	27.07	A	0.9794
645.9	15.48	0.1236	A	0.9794
641.1	15.6	4.377	A	0.9794
625	16	27.34	A	0.9794
621.8	16.08	40.71	A	0.9794
618.3	16.17	1.979	A	0.9794
611.5	16.35	10.76	A	0.9794
609.3	16.41	7.996	A	0.9794
607.2	16.47	1.27	A	0.9794
600.7	16.65	4.295	A	0.9794
594.3	16.83	0.7023	A	0.9794
593	16.86	0.4915	A	0.9794
575.3	17.38	1.984	A	0.9794
573.1	17.45	0.7541	A	0.9794
562.1	17.79	0.6761	A	0.9794
559.6	17.87	1.526	A	0.9794
557.1	17.95	0.0816	A	0.9794
533.9	18.73	1.284	A	0.9794
523.5	19.1	3.09	A	0.9794
519	19.27	0.4909	A	0.9794
518	19.31	0.1728	A	0.9794
510.5	19.59	0.6389	A	0.9794
500.8	19.97	4.423	A	0.9794
495.8	20.17	0.7993	A	0.9794
490.6	20.38	2.257	A	0.9794
473.4	21.13	0.2448	A	0.9794
470.7	21.24	3.098	A	0.9794
470.4	21.26	0.8415	A	0.9794
460.4	21.72	3.868	A	0.9794
456.2	21.92	13.81	A	0.9794
451.2	22.16	2.965	A	0.9794
450.2	22.21	1.446	A	0.9794
441.3	22.66	2.49	A	0.9794
438	22.83	5.702	A	0.9794
423.2	23.63	0.5987	A	0.9794
414.4	24.13	1.893	A	0.9794
411.4	24.31	0.5994	A	0.9794
393.9	25.39	0.53	A	0.9794
385.3	25.96	14.94	A	0.9794
382.4	26.15	4.292	A	0.9794
366.9	27.26	1.266	A	0.9794
361.8	27.64	1.733	A	0.9794
340.3	29.38	18.56	A	0.9794
331.5	30.16	1.01	A	0.9794
330.6	30.25	0.7687	A	0.9794
313.8	31.86	0.0345	A	0.9794
303.8	32.92	5.039	A	0.9794
299.4	33.4	0.0414	A	0.9794
290.3	34.44	0.4217	A	0.9794
285.8	34.99	0.6871	A	0.9794
274.2	36.48	0.7151	A	0.9794
258.9	38.63	0.0034	A	0.9794
256.1	39.05	3.92	A	0.9794
248.2	40.29	0.5259	A	0.9794
231.8	43.15	4.268	A	0.9794
203.7	49.09	0.0995	A	0.9794
184	54.35	1.226	A	0.9794
173.8	57.54	3.145	A	0.9794
161.6	61.88	0.8439	A	0.9794
150.4	66.51	1.773	A	0.9794
142.4	70.24	1.882	A	0.9794
132.5	75.48	1.554	A	0.9794
126.1	79.32	0.0605	A	0.9794
120.3	83.13	0.2985	A	0.9794
110.6	90.42	0.1646	A	0.9794
107.8	92.78	2.292	A	0.9794
87.09	114.8	0.4484	A	0.9794
71.58	139.7	0.4872	A	0.9794
64.01	156.2	0.2304	A	0.9794
60.56	165.1	0.0063	A	0.9794
51.62	193.7	0.4737	A	0.9794
44.94	222.5	0.3428	A	0.9794
29.97	333.6	0.2741	A	0.9794
24.3	411.6	0.3112	A	0.9794
12.75	784.6	0.0258	A	0.9794
8.375	1194	0.0781	A	0.9794
5.784	1729	0.0914	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