NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3165	3.16	9.485	A	0.9597
3163	3.162	2.977	A	0.9597
3139	3.186	13.13	A	0.9597
3136	3.189	10.31	A	0.9597
3135	3.19	19.68	A	0.9597
3129	3.196	0.511	A	0.9597
3125	3.2	16.79	A	0.9597
3125	3.2	12.94	A	0.9597
3117	3.209	0.1876	A	0.9597
3116	3.209	0.3123	A	0.9597
3113	3.213	9.503	A	0.9597
3112	3.213	0.6719	A	0.9597
3108	3.217	10.95	A	0.9597
3107	3.219	8.599	A	0.9597
3106	3.219	1.075	A	0.9597
3106	3.22	3.029	A	0.9597
3105	3.22	5.053	A	0.9597
3101	3.224	3.905	A	0.9597
3095	3.231	4.343	A	0.9597
3095	3.231	4.271	A	0.9597
3092	3.235	2.094	A	0.9597
3092	3.235	2.97	A	0.9597
3091	3.235	3.763	A	0.9597
3084	3.242	0.038	A	0.9597
3084	3.243	0.037	A	0.9597
3082	3.245	0.0231	A	0.9597
1610	6.211	159.7	A	0.9691
1608	6.219	97.54	A	0.9691
1607	6.222	41.05	A	0.9691
1606	6.226	196.6	A	0.9691
1604	6.236	208.9	A	0.9691
1596	6.268	282.5	A	0.9691
1590	6.29	1164	A	0.9691
1586	6.304	886.3	A	0.9691
1579	6.335	781.7	A	0.9691
1575	6.349	37.86	A	0.9691
1565	6.392	49.63	A	0.9691
1561	6.407	595.5	A	0.9691
1558	6.417	15.73	A	0.9691
1538	6.503	6.402	A	0.9691
1535	6.514	39.97	A	0.9691
1530	6.535	24.74	A	0.9691
1527	6.547	100.9	A	0.9691
1524	6.563	15.69	A	0.9691
1515	6.6	96.47	A	0.9691
1508	6.63	62.68	A	0.9691
1503	6.653	15.44	A	0.9691
1500	6.668	87.78	A	0.9691
1487	6.723	12.84	A	0.9691
1485	6.732	46.19	A	0.9691
1481	6.754	54.53	A	0.9691
1473	6.789	32.83	A	0.9691
1469	6.805	14.46	A	0.9691
1464	6.831	20.14	A	0.9691
1459	6.854	116.4	A	0.9691
1455	6.871	42.82	A	0.9691
1441	6.938	1.683	A	0.9691
1439	6.948	8.905	A	0.9691
1434	6.974	9.394	A	0.9691
1424	7.021	40.45	A	0.9691
1414	7.072	28.67	A	0.9691
1404	7.123	16.51	A	0.9691
1401	7.137	75.67	A	0.9691
1390	7.193	50.27	A	0.9691
1383	7.23	37.26	A	0.9691
1381	7.24	3.023	A	0.9691
1377	7.263	3.914	A	0.9691
1371	7.296	51	A	0.9691
1368	7.31	122.5	A	0.9691
1363	7.334	15.28	A	0.9691
1360	7.351	318.2	A	0.9691
1350	7.406	13.33	A	0.9691
1348	7.42	70.81	A	0.9691
1345	7.436	0.7016	A	0.9691
1341	7.455	2.363	A	0.9691
1338	7.473	615.8	A	0.9691
1332	7.51	17.91	A	0.9691
1328	7.527	78.65	A	0.9691
1325	7.55	140	A	0.9691
1319	7.579	24.02	A	0.9691
1308	7.646	101.6	A	0.9691
1302	7.682	49.54	A	0.9691
1295	7.722	238.5	A	0.9691
1287	7.767	702.1	A	0.9691
1282	7.801	247.6	A	0.9691
1276	7.839	224.2	A	0.9691
1267	7.891	211.5	A	0.9691
1263	7.917	42.48	A	0.9691
1261	7.932	171.8	A	0.9691
1255	7.965	57.9	A	0.9691
1249	8.008	182.2	A	0.9691
1246	8.023	413.5	A	0.9691
1242	8.049	906	A	0.9691
1236	8.088	75.35	A	0.9691
1220	8.195	0.1553	A	0.9691
1218	8.211	50.13	A	0.9691
1202	8.32	3.501	A	0.9691
1197	8.357	54.51	A	0.9691
1186	8.428	34.23	A	0.9691
1180	8.473	9.945	A	0.9691
1179	8.481	1.713	A	0.9691
1177	8.496	11.31	A	0.9691
1168	8.56	1.942	A	0.9691
1151	8.689	54.39	A	0.9691
1143	8.75	97.55	A	0.9691
1122	8.912	22.69	A	0.9691
1117	8.954	77.02	A	0.9691
1109	9.019	15.24	A	0.9691
1107	9.03	25.32	A	0.9691
1103	9.066	67.7	A	0.9691
1090	9.173	49.33	A	0.9691
1081	9.251	11.63	A	0.9794
1073	9.323	13.1	A	0.9794
1069	9.353	9.083	A	0.9794
1064	9.402	0.269	A	0.9794
1061	9.428	13.11	A	0.9794
1055	9.478	39.11	A	0.9794
1039	9.621	16.52	A	0.9794
1026	9.747	6.345	A	0.9794
996.4	10.04	5.63	A	0.9794
994.5	10.06	8.409	A	0.9794
993.6	10.06	0.0984	A	0.9794
992.1	10.08	0.1262	A	0.9794
986.6	10.14	2.918	A	0.9794
985.3	10.15	0.0059	A	0.9794
978.4	10.22	0.0152	A	0.9794
977.2	10.23	0.0145	A	0.9794
955.3	10.47	0.0056	A	0.9794
951.8	10.51	0.1048	A	0.9794
943.4	10.6	0.7324	A	0.9794
940.7	10.63	0.2931	A	0.9794
936.9	10.67	0.4924	A	0.9794
934.6	10.7	0.1665	A	0.9794
930.6	10.75	0.0047	A	0.9794
912.7	10.96	11.55	A	0.9794
908.3	11.01	0.2506	A	0.9794
905.9	11.04	0.0084	A	0.9794
901	11.1	5.545	A	0.9794
875.2	11.43	36.42	A	0.9794
863.1	11.59	0.1759	A	0.9794
857.3	11.66	0.0018	A	0.9794
855.7	11.69	0.6096	A	0.9794
853.5	11.72	3.406	A	0.9794
832.8	12.01	0.6309	A	0.9794
831.1	12.03	22.66	A	0.9794
828.9	12.06	50.34	A	0.9794
808.4	12.37	0.1722	A	0.9794
807.9	12.38	4.626	A	0.9794
806.4	12.4	6.188	A	0.9794
802.2	12.47	0.4585	A	0.9794
798.1	12.53	5.383	A	0.9794
795.3	12.57	73.18	A	0.9794
794.9	12.58	14.02	A	0.9794
779.5	12.83	4.496	A	0.9794
763.3	13.1	19.21	A	0.9794
761.9	13.12	54.74	A	0.9794
757.2	13.21	60.64	A	0.9794
755	13.25	54.59	A	0.9794
744.8	13.43	5.145	A	0.9794
744.1	13.44	1.641	A	0.9794
740.7	13.5	32.09	A	0.9794
731.9	13.66	1.527	A	0.9794
718	13.93	8.816	A	0.9794
718	13.93	57.64	A	0.9794
715.9	13.97	0.982	A	0.9794
709.8	14.09	8.367	A	0.9794
709.5	14.09	1.204	A	0.9794
703.5	14.22	0.5881	A	0.9794
699	14.31	0.1475	A	0.9794
676.1	14.79	0.6602	A	0.9794
673.7	14.84	3.309	A	0.9794
670.6	14.91	1.061	A	0.9794
669.5	14.94	4.302	A	0.9794
666.2	15.01	1.5	A	0.9794
655.4	15.26	2.484	A	0.9794
654.4	15.28	1.54	A	0.9794
646.3	15.47	0.7546	A	0.9794
639.7	15.63	2.936	A	0.9794
637.7	15.68	89.92	A	0.9794
628.5	15.91	0.3166	A	0.9794
626.9	15.95	0.0091	A	0.9794
621.1	16.1	0.7591	A	0.9794
611.4	16.36	0.7707	A	0.9794
610.3	16.39	23.66	A	0.9794
607.2	16.47	1.726	A	0.9794
599.3	16.69	14.8	A	0.9794
593.3	16.86	0.1809	A	0.9794
585.5	17.08	4.292	A	0.9794
579.2	17.26	0.7332	A	0.9794
573.1	17.45	0.2444	A	0.9794
569.4	17.56	5.498	A	0.9794
564.5	17.72	2.269	A	0.9794
559.4	17.88	0.4978	A	0.9794
548.9	18.22	1.427	A	0.9794
544.3	18.37	0.0661	A	0.9794
531.5	18.81	1.604	A	0.9794
525.6	19.03	1.04	A	0.9794
522.7	19.13	2.741	A	0.9794
521.7	19.17	0.9472	A	0.9794
507	19.73	0.3661	A	0.9794
494.7	20.21	1.006	A	0.9794
478.8	20.88	0.6351	A	0.9794
477.8	20.93	0.5392	A	0.9794
477	20.96	1.516	A	0.9794
471.1	21.23	0.2702	A	0.9794
462.2	21.64	0.1143	A	0.9794
460.2	21.73	0.0463	A	0.9794
448.8	22.28	3.704	A	0.9794
445.3	22.46	1.948	A	0.9794
436	22.93	1.352	A	0.9794
429.7	23.27	0.3967	A	0.9794
425.9	23.48	3.861	A	0.9794
408.3	24.49	0.7433	A	0.9794
399.5	25.03	0.7279	A	0.9794
388.8	25.72	23.34	A	0.9794
383.5	26.07	2.716	A	0.9794
363	27.55	0.3849	A	0.9794
349.4	28.62	0.3416	A	0.9794
343.5	29.11	4.073	A	0.9794
325.8	30.69	0.6215	A	0.9794
322.7	30.99	4.5	A	0.9794
314.5	31.8	7.796	A	0.9794
306.1	32.67	0.0488	A	0.9794
300.9	33.23	0.6453	A	0.9794
291.4	34.32	0.3149	A	0.9794
286.1	34.95	0.1736	A	0.9794
276.3	36.19	11.42	A	0.9794
274.9	36.38	1.541	A	0.9794
265.3	37.69	0.5051	A	0.9794
259.6	38.52	3.668	A	0.9794
231.1	43.27	1.285	A	0.9794
219.9	45.48	0.0109	A	0.9794
188.4	53.08	2.227	A	0.9794
174.9	57.17	0.1593	A	0.9794
169.7	58.91	0.0272	A	0.9794
156.8	63.78	0.0653	A	0.9794
148.8	67.2	0.3338	A	0.9794
135.5	73.82	0.1085	A	0.9794
126.9	78.78	0.006	A	0.9794
123.1	81.22	4.818	A	0.9794
116.6	85.73	0.6112	A	0.9794
96.2	104	0.0892	A	0.9794
86.61	115.5	0.846	A	0.9794
70.56	141.7	0.8161	A	0.9794
64.46	155.1	0.4749	A	0.9794
54.61	183.1	0.6752	A	0.9794
47.79	209.3	0.0103	A	0.9794
42.69	234.3	0.1757	A	0.9794
25.89	386.3	0.0019	A	0.9794
19.37	516.3	0.3812	A	0.9794
12.22	818.5	0.0047	A	0.9794
4.971	2012	0.0533	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