NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3099	3.227	52.58	A	0.9597
3083	3.244	2.461	A	0.9597
3077	3.25	75.45	A	0.9597
3073	3.254	59.39	A	0.9597
3067	3.261	58.28	A	0.9597
3066	3.261	110	A	0.9597
3065	3.262	56.41	A	0.9597
3060	3.268	2.354	A	0.9597
3058	3.27	27.62	A	0.9597
3055	3.273	10.79	A	0.9597
3054	3.274	12.48	A	0.9597
3051	3.277	11.37	A	0.9597
3050	3.278	3.361	A	0.9597
3050	3.279	5.746	A	0.9597
3049	3.28	34.78	A	0.9597
3048	3.281	13.21	A	0.9597
3047	3.281	14.26	A	0.9597
3047	3.282	3.597	A	0.9597
3046	3.283	8.368	A	0.9597
3045	3.284	0.2936	A	0.9597
1659	6.027	9.424	A	0.9691
1641	6.093	0.8985	A	0.9691
1632	6.127	10.95	A	0.9691
1629	6.14	9.23	A	0.9691
1619	6.178	0.1936	A	0.9691
1616	6.19	3.706	A	0.9691
1612	6.203	10.32	A	0.9691
1606	6.228	5.067	A	0.9691
1598	6.257	0.3439	A	0.9691
1588	6.297	20.41	A	0.9691
1587	6.301	16.49	A	0.9691
1585	6.311	4.261	A	0.9691
1571	6.366	6.092	A	0.9691
1570	6.369	21.13	A	0.9691
1563	6.398	10.2	A	0.9691
1562	6.404	11.01	A	0.9691
1545	6.472	2.86	A	0.9691
1530	6.535	7.852	A	0.9691
1526	6.552	2.409	A	0.9691
1515	6.602	56.43	A	0.9691
1509	6.628	0.5786	A	0.9691
1501	6.66	1.555	A	0.9691
1497	6.68	1.5	A	0.9691
1484	6.738	4.724	A	0.9691
1482	6.749	0.7416	A	0.9691
1478	6.768	8.717	A	0.9691
1474	6.782	2.065	A	0.9691
1468	6.81	10.03	A	0.9691
1464	6.832	9.498	A	0.9691
1460	6.849	0.5497	A	0.9691
1449	6.902	3.605	A	0.9691
1448	6.906	2.901	A	0.9691
1445	6.919	3.889	A	0.9691
1429	6.997	4.595	A	0.9691
1426	7.012	0.8612	A	0.9691
1422	7.031	1.014	A	0.9691
1417	7.057	2.629	A	0.9691
1413	7.078	6.742	A	0.9691
1408	7.1	14.56	A	0.9691
1399	7.147	2.458	A	0.9691
1398	7.155	2.593	A	0.9691
1393	7.177	0.9148	A	0.9691
1385	7.219	0.7385	A	0.9691
1378	7.257	7.103	A	0.9691
1377	7.264	0.4263	A	0.9691
1370	7.299	0.6828	A	0.9691
1368	7.308	4.767	A	0.9691
1364	7.33	8.923	A	0.9691
1360	7.351	3.935	A	0.9691
1357	7.368	9.371	A	0.9691
1349	7.415	3.882	A	0.9691
1348	7.418	1.122	A	0.9691
1335	7.49	0.0263	A	0.9691
1331	7.512	8.36	A	0.9691
1327	7.536	3.562	A	0.9691
1323	7.557	2.191	A	0.9691
1314	7.612	0.7293	A	0.9691
1308	7.645	10.76	A	0.9691
1299	7.698	5.319	A	0.9691
1296	7.715	4.952	A	0.9691
1289	7.76	1.736	A	0.9691
1275	7.845	2.846	A	0.9691
1270	7.872	10.43	A	0.9691
1261	7.93	1.497	A	0.9691
1259	7.941	4.661	A	0.9691
1257	7.954	4.609	A	0.9691
1248	8.016	0.4585	A	0.9691
1241	8.057	5.547	A	0.9691
1238	8.077	8.702	A	0.9691
1233	8.108	20.56	A	0.9691
1227	8.153	30.23	A	0.9691
1208	8.278	5.424	A	0.9691
1202	8.317	9.523	A	0.9691
1196	8.365	0.5781	A	0.9691
1184	8.443	12.82	A	0.9691
1183	8.453	6.236	A	0.9691
1177	8.494	26.37	A	0.9691
1173	8.522	4.58	A	0.9691
1168	8.563	0.1122	A	0.9691
1165	8.586	2.694	A	0.9691
1160	8.621	1.725	A	0.9691
1159	8.63	3.568	A	0.9691
1151	8.687	11.45	A	0.9691
1147	8.719	2.226	A	0.9691
1139	8.777	8.664	A	0.9691
1131	8.841	0.8759	A	0.9691
1112	8.993	2.69	A	0.9691
1110	9.011	5.531	A	0.9691
1097	9.119	2.428	A	0.9691
1088	9.191	4.822	A	0.9794
1074	9.312	3.966	A	0.9794
1059	9.441	1.303	A	0.9794
1048	9.542	2.188	A	0.9794
1037	9.647	0.0513	A	0.9794
1023	9.773	1.174	A	0.9794
1006	9.943	3.738	A	0.9794
1003	9.972	4.979	A	0.9794
978.5	10.22	0.3638	A	0.9794
957.5	10.44	0.0913	A	0.9794
955.3	10.47	1.088	A	0.9794
954.8	10.47	0.5054	A	0.9794
952.2	10.5	1.115	A	0.9794
951.9	10.5	0.2619	A	0.9794
940.7	10.63	0.6215	A	0.9794
938.7	10.65	1.335	A	0.9794
922.5	10.84	0.3319	A	0.9794
916.2	10.91	2.763	A	0.9794
908.8	11	0.6079	A	0.9794
890.4	11.23	45.88	A	0.9794
889.8	11.24	35.98	A	0.9794
883.8	11.31	62.58	A	0.9794
882.8	11.33	17.72	A	0.9794
877.9	11.39	15.15	A	0.9794
871	11.48	7.375	A	0.9794
867.3	11.53	3.924	A	0.9794
852.6	11.73	1.353	A	0.9794
844.3	11.84	1.665	A	0.9794
838.3	11.93	3.747	A	0.9794
831.6	12.02	2.924	A	0.9794
831.2	12.03	22.33	A	0.9794
823.8	12.14	0.5711	A	0.9794
811.9	12.32	0.7669	A	0.9794
810.5	12.34	3.101	A	0.9794
805.8	12.41	2.01	A	0.9794
802	12.47	0.6818	A	0.9794
798.3	12.53	0.8707	A	0.9794
787.8	12.69	10.96	A	0.9794
785.4	12.73	16.17	A	0.9794
779	12.84	0.7876	A	0.9794
775.4	12.9	0.7112	A	0.9794
768.5	13.01	3.525	A	0.9794
765.1	13.07	0.8439	A	0.9794
763.4	13.1	2.455	A	0.9794
760.4	13.15	0.5861	A	0.9794
757.4	13.2	1.017	A	0.9794
750.8	13.32	1.489	A	0.9794
747.6	13.38	0.2053	A	0.9794
738.5	13.54	0.0487	A	0.9794
736.2	13.58	1.032	A	0.9794
732.5	13.65	4.492	A	0.9794
721.4	13.86	1.862	A	0.9794
714	14.01	1.261	A	0.9794
708.1	14.12	0.6836	A	0.9794
707	14.14	4.074	A	0.9794
696.7	14.35	1.432	A	0.9794
693.6	14.42	2.567	A	0.9794
687.6	14.54	3.29	A	0.9794
677.6	14.76	0.342	A	0.9794
674.8	14.82	1.683	A	0.9794
669.9	14.93	1.528	A	0.9794
665.8	15.02	0.9781	A	0.9794
659.5	15.16	1.438	A	0.9794
657.2	15.22	1.309	A	0.9794
653.2	15.31	2.157	A	0.9794
636.4	15.71	2.533	A	0.9794
629.1	15.9	0.0092	A	0.9794
625.5	15.99	2.271	A	0.9794
620.4	16.12	0.9873	A	0.9794
617.1	16.21	5.331	A	0.9794
611.7	16.35	0.2342	A	0.9794
609.7	16.4	0.8992	A	0.9794
607.1	16.47	0.8725	A	0.9794
602.9	16.59	0.6493	A	0.9794
599.3	16.69	0.6544	A	0.9794
595.5	16.79	3.962	A	0.9794
592.1	16.89	7.121	A	0.9794
589.8	16.96	2.235	A	0.9794
584.5	17.11	3.287	A	0.9794
578.8	17.28	0.5091	A	0.9794
573.3	17.44	0.7338	A	0.9794
572	17.48	0.2866	A	0.9794
568.1	17.6	2.009	A	0.9794
565.1	17.69	0.777	A	0.9794
557.4	17.94	1.056	A	0.9794
555	18.02	1.525	A	0.9794
544.8	18.35	1.576	A	0.9794
542	18.45	0.7062	A	0.9794
537.2	18.61	0.3007	A	0.9794
529.2	18.9	0.1177	A	0.9794
522.9	19.12	0.5541	A	0.9794
508.1	19.68	1.456	A	0.9794
504.2	19.83	0.5255	A	0.9794
495.5	20.18	0.0922	A	0.9794
478.5	20.9	0.6311	A	0.9794
476.2	21	2.637	A	0.9794
462.2	21.64	0.7331	A	0.9794
459	21.79	0.8134	A	0.9794
454.2	22.02	0.0849	A	0.9794
449.8	22.23	0.124	A	0.9794
432.4	23.13	1.142	A	0.9794
428	23.36	0.6293	A	0.9794
417.4	23.96	1.382	A	0.9794
413.6	24.18	0.8415	A	0.9794
406.5	24.6	0.546	A	0.9794
401.5	24.91	0.3954	A	0.9794
394.5	25.35	0.7769	A	0.9794
391.8	25.52	0.672	A	0.9794
387.6	25.8	0.0697	A	0.9794
374.1	26.73	2.629	A	0.9794
366.2	27.3	0.5971	A	0.9794
351.7	28.44	0.7963	A	0.9794
350.2	28.56	0.2648	A	0.9794
336.9	29.69	0.1957	A	0.9794
334.3	29.92	0.2394	A	0.9794
323.7	30.9	0.5356	A	0.9794
320.3	31.22	0.9111	A	0.9794
314.2	31.83	0.1042	A	0.9794
306.7	32.6	0.0449	A	0.9794
299.7	33.37	0.3456	A	0.9794
283.2	35.31	0.5187	A	0.9794
268.4	37.26	1.167	A	0.9794
262.7	38.06	1.948	A	0.9794
259.4	38.55	3.758	A	0.9794
250.7	39.89	0.2019	A	0.9794
240.7	41.55	0.0096	A	0.9794
231.2	43.25	0.2816	A	0.9794
223.3	44.79	0.0225	A	0.9794
209.6	47.7	4.019	A	0.9794
206.5	48.43	0.2226	A	0.9794
185.5	53.89	0.2546	A	0.9794
182.1	54.9	1.689	A	0.9794
173.4	57.68	0.4658	A	0.9794
156.7	63.8	0.0128	A	0.9794
130.9	76.41	0.0037	A	0.9794
118.5	84.4	0.1292	A	0.9794
111	90.07	0.0268	A	0.9794
100.3	99.66	0.0284	A	0.9794
77	129.9	1.051	A	0.9794
67.98	147.1	0.4962	A	0.9794
59.51	168	0.3816	A	0.9794
35.71	280	0.0018	A	0.9794
29.8	335.6	0.016	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