NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3135	3.19	18.91	A	0.9597
3134	3.191	19.57	A	0.9597
3124	3.201	19.77	A	0.9597
3114	3.211	3.603	A	0.9597
3100	3.226	147.9	A	0.9597
3097	3.229	117.9	A	0.9597
3096	3.23	79.05	A	0.9597
3092	3.234	17.78	A	0.9597
3090	3.236	21.39	A	0.9597
3089	3.238	8.961	A	0.9597
3088	3.239	3.899	A	0.9597
3086	3.241	3.918	A	0.9597
3082	3.245	49.64	A	0.9597
3079	3.248	3.29	A	0.9597
3078	3.248	7.309	A	0.9597
3077	3.25	5.968	A	0.9597
3067	3.261	3.578	A	0.9597
3064	3.264	14.61	A	0.9597
3063	3.265	65.09	A	0.9597
3060	3.268	61.05	A	0.9597
3058	3.27	45.21	A	0.9597
3057	3.271	79	A	0.9597
3056	3.272	70.57	A	0.9597
3046	3.283	0.4226	A	0.9597
3045	3.284	12.5	A	0.9597
3042	3.288	24.71	A	0.9597
3041	3.288	23.11	A	0.9597
3039	3.29	26.83	A	0.9597
1612	6.202	2.485	A	0.9691
1609	6.215	0.1753	A	0.9691
1607	6.222	1.95	A	0.9691
1606	6.228	10.67	A	0.9691
1604	6.235	44.32	A	0.9691
1597	6.262	124.5	A	0.9691
1586	6.304	397	A	0.9691
1574	6.352	36.83	A	0.9691
1574	6.353	36.99	A	0.9691
1570	6.37	59.83	A	0.9691
1566	6.384	141.2	A	0.9691
1561	6.408	309.1	A	0.9691
1552	6.444	479.8	A	0.9691
1544	6.475	1269	A	0.9691
1540	6.492	123.5	A	0.9691
1536	6.511	263.5	A	0.9691
1521	6.574	409.1	A	0.9691
1517	6.593	56.09	A	0.9691
1510	6.621	10.85	A	0.9691
1504	6.647	13.05	A	0.9691
1491	6.705	40.13	A	0.9691
1486	6.729	0.1373	A	0.9691
1480	6.755	84.8	A	0.9691
1469	6.806	1.635	A	0.9691
1467	6.819	40.95	A	0.9691
1463	6.837	146.8	A	0.9691
1458	6.858	108.3	A	0.9691
1456	6.869	133.9	A	0.9691
1447	6.909	22.39	A	0.9691
1443	6.932	136.5	A	0.9691
1435	6.97	11.98	A	0.9691
1434	6.976	182.7	A	0.9691
1431	6.986	7.781	A	0.9691
1423	7.027	339.8	A	0.9691
1408	7.101	48.07	A	0.9691
1403	7.126	6.005	A	0.9691
1397	7.16	1.191	A	0.9691
1381	7.241	3.859	A	0.9691
1373	7.284	120.7	A	0.9691
1365	7.325	38.16	A	0.9691
1356	7.372	26.19	A	0.9691
1353	7.389	318.9	A	0.9691
1351	7.4	55.01	A	0.9691
1341	7.46	68.72	A	0.9691
1339	7.468	17	A	0.9691
1333	7.5	208.7	A	0.9691
1332	7.509	35.29	A	0.9691
1331	7.513	170.1	A	0.9691
1326	7.542	499.4	A	0.9691
1322	7.562	6.208	A	0.9691
1315	7.603	20.77	A	0.9691
1310	7.632	14.21	A	0.9691
1308	7.648	191.3	A	0.9691
1297	7.708	132.9	A	0.9691
1292	7.742	1299	A	0.9691
1288	7.763	215.8	A	0.9691
1284	7.79	256.7	A	0.9691
1276	7.834	28.1	A	0.9691
1268	7.887	601.1	A	0.9691
1262	7.926	24.17	A	0.9691
1257	7.958	235	A	0.9691
1253	7.984	67.55	A	0.9691
1242	8.055	48.68	A	0.9691
1239	8.071	5.64	A	0.9691
1234	8.101	77.24	A	0.9691
1232	8.119	174.8	A	0.9691
1217	8.215	1561	A	0.9691
1213	8.242	249.7	A	0.9691
1210	8.264	151.1	A	0.9691
1201	8.326	115.2	A	0.9691
1185	8.437	1350	A	0.9691
1173	8.528	119.5	A	0.9691
1169	8.554	414.1	A	0.9691
1166	8.576	5.609	A	0.9691
1163	8.598	9.174	A	0.9691
1160	8.617	64.38	A	0.9691
1156	8.65	260.5	A	0.9691
1149	8.705	278.5	A	0.9691
1145	8.735	25.82	A	0.9691
1127	8.872	12.46	A	0.9691
1127	8.874	0.3707	A	0.9691
1124	8.894	71.67	A	0.9691
1102	9.074	8.047	A	0.9691
1095	9.133	87.61	A	0.9691
1081	9.253	1.353	A	0.9691
1078	9.272	30.41	A	0.9794
1070	9.344	74.27	A	0.9794
1063	9.405	35.01	A	0.9794
1062	9.419	67.58	A	0.9794
1057	9.463	222.1	A	0.9794
1056	9.47	35.57	A	0.9794
1051	9.511	40.15	A	0.9794
1046	9.557	0.5814	A	0.9794
1032	9.693	56.78	A	0.9794
998.3	10.02	25.51	A	0.9794
997.3	10.03	12.55	A	0.9794
993.9	10.06	108.6	A	0.9794
987.6	10.13	13.11	A	0.9794
941.5	10.62	0.0294	A	0.9794
936	10.68	0.0323	A	0.9794
932.5	10.72	0.0185	A	0.9794
930.3	10.75	0.0183	A	0.9794
928	10.78	8.529	A	0.9794
927.7	10.78	0.0614	A	0.9794
913.3	10.95	19.77	A	0.9794
908.2	11.01	2.282	A	0.9794
901.5	11.09	0.0465	A	0.9794
899.2	11.12	25.95	A	0.9794
895.7	11.16	3.333	A	0.9794
891.9	11.21	0.0175	A	0.9794
887.7	11.27	0.0637	A	0.9794
869.2	11.5	1.093	A	0.9794
864.8	11.56	0.4654	A	0.9794
861.4	11.61	66.8	A	0.9794
846.7	11.81	3.649	A	0.9794
843	11.86	2.398	A	0.9794
834.5	11.98	0.1454	A	0.9794
831.7	12.02	0.141	A	0.9794
828.6	12.07	2.705	A	0.9794
826.3	12.1	38.03	A	0.9794
825.3	12.12	1.815	A	0.9794
812.2	12.31	3.324	A	0.9794
800.5	12.49	25.19	A	0.9794
795	12.58	2.253	A	0.9794
785.3	12.73	1.382	A	0.9794
779.1	12.83	5.314	A	0.9794
777.7	12.86	2.418	A	0.9794
770.6	12.98	6.947	A	0.9794
769.8	12.99	0.1862	A	0.9794
764	13.09	9.755	A	0.9794
762.9	13.11	0.4254	A	0.9794
757.6	13.2	80.46	A	0.9794
751.4	13.31	4.732	A	0.9794
748.7	13.36	37.61	A	0.9794
743.9	13.44	3.745	A	0.9794
743.5	13.45	57.95	A	0.9794
742.3	13.47	17.16	A	0.9794
739.7	13.52	23.04	A	0.9794
731.3	13.67	9.727	A	0.9794
726.6	13.76	2.597	A	0.9794
715.1	13.98	2.022	A	0.9794
710.7	14.07	7.664	A	0.9794
709.1	14.1	10.72	A	0.9794
708.5	14.11	7.385	A	0.9794
706.7	14.15	4.882	A	0.9794
693.9	14.41	0.8284	A	0.9794
691.2	14.47	4.382	A	0.9794
690.8	14.48	8.208	A	0.9794
676.5	14.78	2.416	A	0.9794
674.3	14.83	28.9	A	0.9794
671.6	14.89	10.11	A	0.9794
667	14.99	0.6373	A	0.9794
662.2	15.1	0.9595	A	0.9794
655.7	15.25	0.7151	A	0.9794
650.5	15.37	1.639	A	0.9794
640.9	15.6	2.624	A	0.9794
631.4	15.84	3.517	A	0.9794
629.1	15.89	5.698	A	0.9794
620.1	16.13	24.58	A	0.9794
615.1	16.26	2.922	A	0.9794
612.9	16.32	4.548	A	0.9794
609.7	16.4	4.289	A	0.9794
602.7	16.59	16.57	A	0.9794
601	16.64	0.7382	A	0.9794
592.9	16.87	0.1467	A	0.9794
583.2	17.15	6.904	A	0.9794
575.9	17.37	0.1409	A	0.9794
566.5	17.65	8.243	A	0.9794
565.5	17.68	0.539	A	0.9794
556.9	17.96	0.0475	A	0.9794
550.3	18.17	30.41	A	0.9794
549.3	18.21	10.61	A	0.9794
540.6	18.5	1.497	A	0.9794
519.9	19.23	35.96	A	0.9794
518.8	19.27	13.07	A	0.9794
515.6	19.39	0.2811	A	0.9794
499.4	20.02	2.013	A	0.9794
497.8	20.09	0.0735	A	0.9794
493.2	20.28	8.179	A	0.9794
487.8	20.5	0.792	A	0.9794
471.3	21.22	1.682	A	0.9794
462.9	21.6	0.1086	A	0.9794
458.5	21.81	0.4605	A	0.9794
456.9	21.89	0.7085	A	0.9794
450.5	22.2	1.621	A	0.9794
444.4	22.5	3.233	A	0.9794
443.6	22.54	4.571	A	0.9794
431.4	23.18	0.6519	A	0.9794
416.5	24.01	0.1006	A	0.9794
414.2	24.14	0.7383	A	0.9794
402.4	24.85	1.322	A	0.9794
390.4	25.61	6.851	A	0.9794
388.8	25.72	3.209	A	0.9794
377	26.52	0.2407	A	0.9794
356.1	28.08	0.9725	A	0.9794
349.3	28.63	5.776	A	0.9794
327.6	30.53	0.9178	A	0.9794
309.6	32.3	1.138	A	0.9794
304.4	32.85	17.88	A	0.9794
297.2	33.65	0.4017	A	0.9794
295.4	33.85	0.1082	A	0.9794
288	34.72	0.2258	A	0.9794
286.3	34.93	6.475	A	0.9794
276.6	36.16	2.658	A	0.9794
272.9	36.64	1.537	A	0.9794
249.9	40.02	0.4968	A	0.9794
236.2	42.33	1.213	A	0.9794
214.1	46.71	0.1608	A	0.9794
197.5	50.64	1.658	A	0.9794
185	54.06	0.2267	A	0.9794
164.3	60.88	0.4763	A	0.9794
156.8	63.76	1.487	A	0.9794
152.1	65.76	1.163	A	0.9794
146.3	68.37	0.9834	A	0.9794
144.6	69.14	0.423	A	0.9794
136.3	73.38	3.259	A	0.9794
122.4	81.69	0.089	A	0.9794
93.8	106.6	0.182	A	0.9794
79.96	125.1	0.5089	A	0.9794
72.03	138.8	0.094	A	0.9794
69.28	144.3	0.0671	A	0.9794
67.84	147.4	0.0442	A	0.9794
58.87	169.9	0.1618	A	0.9794
54.25	184.3	0.0626	A	0.9794
46.59	214.7	0.1947	A	0.9794
38.82	257.6	0.0182	A	0.9794
23.04	434	0.0416	A	0.9794
16.95	589.9	0.0246	A	0.9794
8.402	1190	0.0183	A	0.9794
5.979	1673	0.0064	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