NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3149	3.176	1.527	A	0.9597
3148	3.177	4.522	A	0.9597
3137	3.188	20.92	A	0.9597
3133	3.192	1.529	A	0.9597
3133	3.192	44.44	A	0.9597
3131	3.194	19.33	A	0.9597
3130	3.195	7.002	A	0.9597
3126	3.199	10.71	A	0.9597
3125	3.2	14.22	A	0.9597
3114	3.212	1.897	A	0.9597
3114	3.212	1.835	A	0.9597
3111	3.214	6.066	A	0.9597
3111	3.215	9.978	A	0.9597
3109	3.216	1.067	A	0.9597
3109	3.217	4.273	A	0.9597
3108	3.218	2.903	A	0.9597
3107	3.218	6.696	A	0.9597
3105	3.22	0.8355	A	0.9597
3104	3.221	2.631	A	0.9597
3096	3.23	4.946	A	0.9597
3094	3.232	5.781	A	0.9597
3091	3.235	3.265	A	0.9597
3091	3.235	3.686	A	0.9597
3089	3.237	2.416	A	0.9597
3087	3.239	2.673	A	0.9597
3086	3.24	2.444	A	0.9597
3085	3.242	0.2144	A	0.9597
3083	3.243	0.0857	A	0.9597
1604	6.235	144	A	0.9691
1603	6.239	45.59	A	0.9691
1597	6.262	2.797	A	0.9691
1595	6.269	13.29	A	0.9691
1588	6.299	61.34	A	0.9691
1581	6.324	281.7	A	0.9691
1576	6.345	1.576	A	0.9691
1573	6.357	784.4	A	0.9691
1567	6.383	134.7	A	0.9691
1561	6.406	530.1	A	0.9691
1558	6.419	354.1	A	0.9691
1553	6.441	848.1	A	0.9691
1545	6.471	231.1	A	0.9691
1543	6.479	48.46	A	0.9691
1535	6.517	51.54	A	0.9691
1532	6.526	49.97	A	0.9691
1518	6.588	562.4	A	0.9691
1514	6.607	84.95	A	0.9691
1506	6.638	65.34	A	0.9691
1496	6.683	2.212	A	0.9691
1496	6.686	19.72	A	0.9691
1490	6.712	0.3563	A	0.9691
1484	6.74	18.55	A	0.9691
1481	6.751	22.17	A	0.9691
1478	6.765	7.356	A	0.9691
1474	6.784	5.98	A	0.9691
1468	6.813	45.59	A	0.9691
1462	6.841	213.8	A	0.9691
1456	6.867	447.4	A	0.9691
1451	6.889	6.22	A	0.9691
1438	6.955	193.5	A	0.9691
1433	6.977	32.41	A	0.9691
1429	6.998	23.7	A	0.9691
1423	7.026	3.507	A	0.9691
1417	7.056	75.9	A	0.9691
1409	7.097	21.66	A	0.9691
1398	7.154	61.37	A	0.9691
1382	7.238	14.09	A	0.9691
1375	7.274	32.39	A	0.9691
1373	7.285	93.39	A	0.9691
1363	7.336	90.17	A	0.9691
1357	7.368	15.07	A	0.9691
1354	7.387	127.6	A	0.9691
1350	7.406	14.15	A	0.9691
1345	7.432	70.73	A	0.9691
1345	7.436	61.37	A	0.9691
1339	7.466	100.4	A	0.9691
1335	7.491	242.8	A	0.9691
1334	7.495	44.45	A	0.9691
1328	7.529	152.7	A	0.9691
1324	7.552	425.8	A	0.9691
1321	7.569	1173	A	0.9691
1315	7.607	77.57	A	0.9691
1311	7.627	159.1	A	0.9691
1304	7.668	49.11	A	0.9691
1295	7.72	47.41	A	0.9691
1288	7.764	9.568	A	0.9691
1284	7.791	371	A	0.9691
1278	7.825	47.44	A	0.9691
1266	7.901	88.93	A	0.9691
1261	7.93	246.2	A	0.9691
1260	7.936	17.1	A	0.9691
1255	7.97	165.3	A	0.9691
1252	7.989	59.74	A	0.9691
1247	8.022	108.6	A	0.9691
1243	8.042	874	A	0.9691
1241	8.055	161.3	A	0.9691
1234	8.101	90.81	A	0.9691
1220	8.196	12.19	A	0.9691
1209	8.275	6.155	A	0.9691
1201	8.329	64.97	A	0.9691
1198	8.346	22.49	A	0.9691
1185	8.44	35.38	A	0.9691
1180	8.477	41.29	A	0.9691
1179	8.484	36.49	A	0.9691
1175	8.51	11.2	A	0.9691
1165	8.583	21.17	A	0.9691
1150	8.696	3.018	A	0.9691
1147	8.722	12.55	A	0.9691
1131	8.844	6.436	A	0.9691
1125	8.889	4.911	A	0.9691
1117	8.955	13.38	A	0.9691
1110	9.012	50.39	A	0.9691
1107	9.032	22.85	A	0.9691
1104	9.056	33.44	A	0.9691
1085	9.217	53.17	A	0.9691
1082	9.243	97.89	A	0.9794
1080	9.257	52.25	A	0.9691
1078	9.274	9.313	A	0.9794
1074	9.315	16.1	A	0.9794
1060	9.434	0.5454	A	0.9794
1055	9.483	109.3	A	0.9794
1037	9.642	5.568	A	0.9794
1020	9.8	11.94	A	0.9794
997.7	10.02	20.91	A	0.9794
994.8	10.05	30.64	A	0.9794
992.4	10.08	0.0136	A	0.9794
990.9	10.09	0.0898	A	0.9794
988.5	10.12	9.496	A	0.9794
981.6	10.19	28.51	A	0.9794
977.3	10.23	0.0239	A	0.9794
971	10.3	0.0591	A	0.9794
969.9	10.31	0.1171	A	0.9794
966.4	10.35	0.0241	A	0.9794
964.5	10.37	0.0313	A	0.9794
951.3	10.51	0.1888	A	0.9794
943.8	10.6	0.3368	A	0.9794
937.8	10.66	15.32	A	0.9794
934.2	10.7	0.1004	A	0.9794
905.6	11.04	0.1064	A	0.9794
903.5	11.07	3.133	A	0.9794
901.2	11.1	16.27	A	0.9794
897.9	11.14	0.1046	A	0.9794
896.7	11.15	0.4196	A	0.9794
894.4	11.18	0.203	A	0.9794
879.8	11.37	7.122	A	0.9794
855.7	11.69	0.2696	A	0.9794
854.7	11.7	16.37	A	0.9794
853.8	11.71	9.343	A	0.9794
849.8	11.77	2.767	A	0.9794
845.2	11.83	36.06	A	0.9794
833.7	11.99	4.549	A	0.9794
815.5	12.26	31.92	A	0.9794
813	12.3	21	A	0.9794
810.3	12.34	2.652	A	0.9794
809	12.36	1.342	A	0.9794
803.8	12.44	7.468	A	0.9794
794.5	12.59	11.3	A	0.9794
793.5	12.6	16.39	A	0.9794
791	12.64	27.17	A	0.9794
789.4	12.67	63.34	A	0.9794
775.7	12.89	270	A	0.9794
772	12.95	12.12	A	0.9794
761.5	13.13	74.53	A	0.9794
756.2	13.22	86.77	A	0.9794
752.2	13.29	149	A	0.9794
747.6	13.38	6.251	A	0.9794
740.9	13.5	9.078	A	0.9794
738.8	13.53	2.505	A	0.9794
731	13.68	0.337	A	0.9794
724.5	13.8	3.581	A	0.9794
722.3	13.84	4.252	A	0.9794
718.3	13.92	0.1013	A	0.9794
713.3	14.02	4.609	A	0.9794
712.1	14.04	6.084	A	0.9794
711.1	14.06	4.968	A	0.9794
705.1	14.18	0.8293	A	0.9794
698	14.33	0.0669	A	0.9794
690.9	14.47	2.958	A	0.9794
677.4	14.76	7.344	A	0.9794
668	14.97	20.43	A	0.9794
666.5	15	4.753	A	0.9794
658.6	15.18	12.41	A	0.9794
645.7	15.49	22.14	A	0.9794
640.5	15.61	26.02	A	0.9794
633	15.8	0.8329	A	0.9794
623.4	16.04	46.72	A	0.9794
619.2	16.15	3.341	A	0.9794
613.7	16.29	17.84	A	0.9794
610.8	16.37	0.6083	A	0.9794
609.2	16.42	1.486	A	0.9794
607.4	16.46	1.567	A	0.9794
600.7	16.65	4.175	A	0.9794
596	16.78	7.096	A	0.9794
591.2	16.91	0.4233	A	0.9794
578.3	17.29	2.976	A	0.9794
564	17.73	0.9845	A	0.9794
562.4	17.78	1.119	A	0.9794
560.7	17.84	0.6114	A	0.9794
548.9	18.22	14.17	A	0.9794
535.2	18.68	6.018	A	0.9794
530.3	18.86	0.2524	A	0.9794
518.6	19.28	0.0222	A	0.9794
513.9	19.46	24.05	A	0.9794
508.8	19.65	0.4468	A	0.9794
503	19.88	1.288	A	0.9794
495.6	20.18	2.383	A	0.9794
491.4	20.35	1.949	A	0.9794
489.4	20.43	0.9172	A	0.9794
475.1	21.05	8.222	A	0.9794
470.2	21.27	1.286	A	0.9794
463.4	21.58	1.206	A	0.9794
457.3	21.87	3.814	A	0.9794
449.4	22.25	3.46	A	0.9794
445.8	22.43	1.419	A	0.9794
432.5	23.12	1.001	A	0.9794
424.2	23.58	1.246	A	0.9794
421.1	23.75	1.282	A	0.9794
412.9	24.22	15.26	A	0.9794
408	24.51	1.998	A	0.9794
396.3	25.24	1.387	A	0.9794
390.5	25.61	17.01	A	0.9794
378.5	26.42	4.042	A	0.9794
376.4	26.57	8.782	A	0.9794
374.1	26.73	1.539	A	0.9794
344.6	29.02	24.34	A	0.9794
329.8	30.32	0.8839	A	0.9794
323	30.96	0.1459	A	0.9794
319.1	31.34	0.3169	A	0.9794
312.4	32.01	0.1768	A	0.9794
303	33	0.4451	A	0.9794
290.7	34.4	0.9244	A	0.9794
285	35.08	2.38	A	0.9794
272.9	36.64	0.046	A	0.9794
268.5	37.25	3.989	A	0.9794
257.3	38.87	0.2438	A	0.9794
240.4	41.59	1.096	A	0.9794
225.8	44.29	0.7001	A	0.9794
201.1	49.72	0.1909	A	0.9794
189.9	52.66	0.9359	A	0.9794
187	53.48	1.337	A	0.9794
163	61.36	0.6764	A	0.9794
150.6	66.42	3.885	A	0.9794
145.5	68.71	0.1002	A	0.9794
131.9	75.82	1.516	A	0.9794
123.6	80.91	1.603	A	0.9794
121.4	82.36	1.409	A	0.9794
118.5	84.42	1.492	A	0.9794
110.6	90.41	0.3252	A	0.9794
108.3	92.37	1.597	A	0.9794
81.47	122.7	0.2763	A	0.9794
66.85	149.6	0.103	A	0.9794
60.94	164.1	0.011	A	0.9794
50.97	196.2	1.422	A	0.9794
43.61	229.3	0.1472	A	0.9794
32.86	304.3	0.3405	A	0.9794
19.36	516.6	0.0803	A	0.9794
14.19	704.7	0.0423	A	0.9794
9.854	1015	0.061	A	0.9794
6.27	1595	0.0942	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