NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3108	3.217	18.6	A	0.9597
3108	3.218	191.8	A	0.9597
3105	3.221	121	A	0.9597
3103	3.223	59	A	0.9597
3102	3.224	16.09	A	0.9597
3101	3.225	38.24	A	0.9597
3100	3.226	19.44	A	0.9597
3098	3.228	10.46	A	0.9597
3096	3.23	15.2	A	0.9597
3086	3.24	0.6523	A	0.9597
3085	3.241	1.932	A	0.9597
3083	3.244	5.246	A	0.9597
3082	3.244	1.123	A	0.9597
3079	3.248	0.6935	A	0.9597
3075	3.252	1.074	A	0.9597
3073	3.254	0.9452	A	0.9597
3071	3.256	1.736	A	0.9597
3069	3.258	0.2378	A	0.9597
3059	3.269	83.29	A	0.9597
3049	3.28	56.26	A	0.9597
3045	3.284	72.43	A	0.9597
3043	3.286	73.99	A	0.9597
3043	3.286	13.56	A	0.9597
3041	3.288	94.63	A	0.9597
1614	6.198	31.53	A	0.9691
1610	6.213	19.57	A	0.9691
1605	6.229	27.26	A	0.9691
1598	6.258	67.99	A	0.9691
1594	6.274	128	A	0.9691
1590	6.29	8.284	A	0.9691
1587	6.3	209.6	A	0.9691
1585	6.31	51.69	A	0.9691
1580	6.328	139.9	A	0.9691
1578	6.336	69.58	A	0.9691
1576	6.344	88.98	A	0.9691
1564	6.395	426.5	A	0.9691
1555	6.432	854.8	A	0.9691
1551	6.446	22.54	A	0.9691
1543	6.482	29.47	A	0.9691
1540	6.494	1.372	A	0.9691
1537	6.507	59.01	A	0.9691
1535	6.513	25.18	A	0.9691
1531	6.531	82.59	A	0.9691
1517	6.591	28.68	A	0.9691
1505	6.645	60.47	A	0.9691
1503	6.653	75.97	A	0.9691
1498	6.678	4.399	A	0.9691
1494	6.695	7.865	A	0.9691
1482	6.748	2.577	A	0.9691
1477	6.772	42.33	A	0.9691
1472	6.794	60.21	A	0.9691
1461	6.845	48.48	A	0.9691
1456	6.87	37.49	A	0.9691
1452	6.888	6.639	A	0.9691
1444	6.924	3.775	A	0.9691
1439	6.949	1.07	A	0.9691
1429	6.997	0.8903	A	0.9691
1423	7.025	2.725	A	0.9691
1418	7.055	4.973	A	0.9691
1407	7.107	0.8649	A	0.9691
1406	7.111	35.62	A	0.9691
1399	7.147	7.011	A	0.9691
1395	7.169	7.544	A	0.9691
1387	7.211	7.401	A	0.9691
1380	7.248	16.95	A	0.9691
1375	7.274	10.35	A	0.9691
1371	7.293	2.856	A	0.9691
1366	7.32	7.887	A	0.9691
1360	7.353	16.85	A	0.9691
1357	7.367	7.653	A	0.9691
1354	7.387	28.24	A	0.9691
1345	7.435	43.97	A	0.9691
1340	7.465	145.4	A	0.9691
1339	7.466	5.292	A	0.9691
1337	7.479	11.36	A	0.9691
1333	7.502	14.54	A	0.9691
1331	7.514	30.82	A	0.9691
1328	7.529	3.298	A	0.9691
1327	7.535	84.09	A	0.9691
1321	7.569	25	A	0.9691
1317	7.591	85.19	A	0.9691
1311	7.628	65.05	A	0.9691
1302	7.679	50.02	A	0.9691
1299	7.701	112.2	A	0.9691
1297	7.711	610.6	A	0.9691
1288	7.763	11.18	A	0.9691
1277	7.828	80.17	A	0.9691
1276	7.836	402.5	A	0.9691
1266	7.9	303.1	A	0.9691
1262	7.926	144.5	A	0.9691
1252	7.99	26.47	A	0.9691
1247	8.02	400.8	A	0.9691
1243	8.045	116	A	0.9691
1234	8.104	78.27	A	0.9691
1233	8.113	45.18	A	0.9691
1229	8.14	64.03	A	0.9691
1220	8.195	332.5	A	0.9691
1217	8.214	4.117	A	0.9691
1215	8.228	341.9	A	0.9691
1210	8.261	61.13	A	0.9691
1201	8.327	3.952	A	0.9691
1192	8.392	1.669	A	0.9691
1191	8.396	11.86	A	0.9691
1171	8.539	10.36	A	0.9691
1165	8.583	1.331	A	0.9691
1162	8.605	23.76	A	0.9691
1156	8.647	10.69	A	0.9691
1150	8.693	0.3806	A	0.9691
1141	8.762	5.492	A	0.9691
1138	8.789	8.621	A	0.9691
1126	8.881	25.58	A	0.9691
1116	8.957	7.987	A	0.9691
1110	9.007	6.864	A	0.9691
1095	9.134	6.954	A	0.9691
1092	9.157	10.05	A	0.9691
1090	9.174	16.17	A	0.9691
1087	9.199	48.69	A	0.9794
1081	9.254	17.26	A	0.9691
1076	9.297	20.02	A	0.9794
1069	9.351	0.0944	A	0.9794
1053	9.498	26.82	A	0.9794
1050	9.52	45.22	A	0.9794
1000	9.997	9.214	A	0.9794
996.3	10.04	6.357	A	0.9794
983.5	10.17	1.07	A	0.9794
980.5	10.2	12.35	A	0.9794
944	10.59	3.354	A	0.9794
936.3	10.68	0.0036	A	0.9794
935.4	10.69	0.5264	A	0.9794
921.3	10.85	0.5508	A	0.9794
918.5	10.89	0.3137	A	0.9794
915.4	10.92	0.4888	A	0.9794
908.3	11.01	0.3475	A	0.9794
906.3	11.03	0.4861	A	0.9794
893.1	11.2	10.44	A	0.9794
891.4	11.22	0.2212	A	0.9794
878.6	11.38	0.7614	A	0.9794
877.1	11.4	7.693	A	0.9794
871.5	11.47	1.061	A	0.9794
870	11.49	5.026	A	0.9794
863.4	11.58	18.5	A	0.9794
862.9	11.59	14.4	A	0.9794
857.7	11.66	1.461	A	0.9794
838.9	11.92	31.19	A	0.9794
832.2	12.02	0.1104	A	0.9794
828.2	12.08	0.8018	A	0.9794
819	12.21	0.5933	A	0.9794
817.7	12.23	10.31	A	0.9794
814	12.29	8.839	A	0.9794
805.3	12.42	11.37	A	0.9794
801.3	12.48	0.2505	A	0.9794
795	12.58	1.78	A	0.9794
789.7	12.66	1.667	A	0.9794
784.7	12.74	0.6459	A	0.9794
778.7	12.84	10.37	A	0.9794
775.1	12.9	3.315	A	0.9794
772.2	12.95	21.89	A	0.9794
770.2	12.98	12.74	A	0.9794
768.5	13.01	3.641	A	0.9794
768	13.02	9.152	A	0.9794
763	13.11	146.7	A	0.9794
745.3	13.42	46.04	A	0.9794
743.7	13.45	0.2278	A	0.9794
737.1	13.57	0.3785	A	0.9794
727.3	13.75	5.327	A	0.9794
724	13.81	4.821	A	0.9794
718	13.93	2.213	A	0.9794
715.5	13.98	3.089	A	0.9794
712.6	14.03	4.769	A	0.9794
711.8	14.05	1.143	A	0.9794
707	14.14	2.582	A	0.9794
704.6	14.19	6.302	A	0.9794
701.7	14.25	0.8325	A	0.9794
700.6	14.27	0.3484	A	0.9794
699.9	14.29	2.236	A	0.9794
692.5	14.44	0.9672	A	0.9794
670.9	14.9	13.78	A	0.9794
667.2	14.99	0.1185	A	0.9794
653.5	15.3	2.142	A	0.9794
652.8	15.32	0.1232	A	0.9794
646.2	15.48	19.5	A	0.9794
642.7	15.56	1.43	A	0.9794
635.7	15.73	0.6231	A	0.9794
629.5	15.89	0.3146	A	0.9794
628.4	15.91	2.411	A	0.9794
626	15.97	3.752	A	0.9794
622.5	16.07	1.999	A	0.9794
612.9	16.32	8.554	A	0.9794
610.9	16.37	0.9663	A	0.9794
607.9	16.45	1.556	A	0.9794
605.1	16.53	0.1468	A	0.9794
603.8	16.56	3.848	A	0.9794
597.5	16.74	0.2453	A	0.9794
590.1	16.94	0.2627	A	0.9794
589.7	16.96	0.6308	A	0.9794
585.9	17.07	1.639	A	0.9794
576.4	17.35	0.2128	A	0.9794
571.3	17.5	0.3441	A	0.9794
564.7	17.71	14.16	A	0.9794
563.8	17.74	0.0224	A	0.9794
560.3	17.85	0.4381	A	0.9794
552	18.12	2.759	A	0.9794
549.6	18.2	0.9739	A	0.9794
541	18.48	0.5358	A	0.9794
539	18.55	0.0779	A	0.9794
535.6	18.67	1.018	A	0.9794
535.1	18.69	0.206	A	0.9794
531.4	18.82	0.1397	A	0.9794
529.2	18.9	0.3745	A	0.9794
510.9	19.57	0.5073	A	0.9794
505.2	19.79	1.271	A	0.9794
492.9	20.29	1.493	A	0.9794
490.6	20.39	0.0818	A	0.9794
487.1	20.53	4.741	A	0.9794
482.4	20.73	0.4629	A	0.9794
476.9	20.97	0.1919	A	0.9794
472.5	21.16	0.9809	A	0.9794
464.7	21.52	0.7385	A	0.9794
457.1	21.88	1.843	A	0.9794
447.5	22.34	5.616	A	0.9794
430.3	23.24	2.548	A	0.9794
414.7	24.11	0.8267	A	0.9794
410.9	24.34	0.1789	A	0.9794
391.5	25.54	1.628	A	0.9794
390.5	25.61	1.792	A	0.9794
388.2	25.76	0.1826	A	0.9794
374	26.74	0.166	A	0.9794
360.6	27.73	0.1263	A	0.9794
354.4	28.21	1.046	A	0.9794
348.9	28.66	1.535	A	0.9794
334.3	29.91	1.555	A	0.9794
333	30.03	1.501	A	0.9794
330	30.31	0.0985	A	0.9794
323.2	30.95	2.607	A	0.9794
301.5	33.16	1.758	A	0.9794
299.9	33.35	4.869	A	0.9794
296.3	33.75	6.424	A	0.9794
294.6	33.94	9.987	A	0.9794
279.2	35.82	4.288	A	0.9794
276.2	36.2	1.423	A	0.9794
270.1	37.03	1.251	A	0.9794
268.3	37.28	0.8742	A	0.9794
244.3	40.93	0.2905	A	0.9794
229.5	43.57	0.2509	A	0.9794
209.4	47.75	2.389	A	0.9794
199.7	50.08	0.016	A	0.9794
197	50.76	0.1036	A	0.9794
194.7	51.36	0.1702	A	0.9794
163.8	61.06	0.1583	A	0.9794
137.5	72.73	0.3608	A	0.9794
134.5	74.35	0.3503	A	0.9794
129.8	77.02	0.0002	A	0.9794
118.5	84.4	0.1775	A	0.9794
112.5	88.86	0.0025	A	0.9794
108.9	91.79	0.2275	A	0.9794
97.46	102.6	0.0354	A	0.9794
73.09	136.8	0.0554	A	0.9794
67.51	148.1	0.6242	A	0.9794
30.99	322.7	0.0073	A	0.9794
26.6	375.9	0.017	A	0.9794
25.14	397.8	0.0132	A	0.9794
21.27	470.2	0.01	A	0.9794
12.75	784.2	0.0043	A	0.9794
5.812	1720	0.0061	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