NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3110	3.216	41.58	A	0.9597
3090	3.237	1.359	A	0.9597
3085	3.241	11.18	A	0.9597
3076	3.251	52.52	A	0.9597
3076	3.251	94.02	A	0.9597
3068	3.26	67.61	A	0.9597
3068	3.26	7.128	A	0.9597
3067	3.26	76.62	A	0.9597
3060	3.268	10.4	A	0.9597
3059	3.269	4.008	A	0.9597
3058	3.27	29.89	A	0.9597
3056	3.272	28.53	A	0.9597
3053	3.276	5.213	A	0.9597
3052	3.277	0.4693	A	0.9597
3052	3.277	8.385	A	0.9597
3051	3.278	24.41	A	0.9597
3049	3.279	1.247	A	0.9597
3049	3.28	0.6104	A	0.9597
3048	3.281	1.03	A	0.9597
3047	3.282	2.248	A	0.9597
1632	6.128	10.66	A	0.9691
1625	6.153	1.21	A	0.9691
1616	6.187	8.371	A	0.9691
1609	6.215	0.1425	A	0.9691
1596	6.265	5.301	A	0.9691
1588	6.296	12.34	A	0.9691
1586	6.306	6.476	A	0.9691
1583	6.319	17.96	A	0.9691
1581	6.325	7.292	A	0.9691
1575	6.35	11.6	A	0.9691
1564	6.395	3.37	A	0.9691
1559	6.414	0.9445	A	0.9691
1543	6.479	0.2665	A	0.9691
1529	6.54	1.01	A	0.9691
1505	6.646	1.422	A	0.9691
1487	6.727	1.087	A	0.9691
1481	6.75	24.26	A	0.9691
1477	6.772	1.216	A	0.9691
1464	6.829	5.397	A	0.9691
1455	6.873	26.42	A	0.9691
1452	6.889	3.246	A	0.9691
1444	6.924	15.63	A	0.9691
1442	6.935	5.418	A	0.9691
1430	6.995	10.4	A	0.9691
1423	7.029	9.501	A	0.9691
1417	7.059	2.273	A	0.9691
1412	7.084	1.847	A	0.9691
1405	7.119	5.318	A	0.9691
1398	7.155	0.3884	A	0.9691
1386	7.213	0.433	A	0.9691
1384	7.226	0.269	A	0.9691
1377	7.265	2.396	A	0.9691
1373	7.284	5.03	A	0.9691
1364	7.331	1.106	A	0.9691
1361	7.348	0.983	A	0.9691
1347	7.421	0.2127	A	0.9691
1336	7.484	0.7309	A	0.9691
1325	7.546	4.009	A	0.9691
1314	7.61	5.334	A	0.9691
1310	7.635	2.116	A	0.9691
1305	7.663	3.802	A	0.9691
1289	7.758	0.1754	A	0.9691
1285	7.784	6.455	A	0.9691
1270	7.875	0.887	A	0.9691
1262	7.926	6.189	A	0.9691
1250	8.001	9.237	A	0.9691
1240	8.066	2.358	A	0.9691
1236	8.091	3.849	A	0.9691
1230	8.129	1.484	A	0.9691
1212	8.251	2.795	A	0.9691
1208	8.278	3.789	A	0.9691
1203	8.316	2.064	A	0.9691
1176	8.502	2.322	A	0.9691
1176	8.506	1.005	A	0.9691
1175	8.513	0.6809	A	0.9691
1173	8.528	0.275	A	0.9691
1166	8.573	7.55	A	0.9691
1156	8.651	6.554	A	0.9691
1142	8.755	5.249	A	0.9691
1141	8.767	2.509	A	0.9691
1138	8.785	3.767	A	0.9691
1100	9.093	1.846	A	0.9691
1086	9.205	2.951	A	0.9691
1079	9.27	2.107	A	0.9794
1077	9.285	0.5779	A	0.9691
1065	9.39	1.887	A	0.9794
1030	9.712	0.3254	A	0.9794
1017	9.834	0.3309	A	0.9794
982.1	10.18	0.4604	A	0.9794
969.2	10.32	1.284	A	0.9794
960.3	10.41	0.2906	A	0.9794
957.7	10.44	0.4635	A	0.9794
954	10.48	0.3648	A	0.9794
950	10.53	0.6852	A	0.9794
948	10.55	0.6899	A	0.9794
941.2	10.62	7.881	A	0.9794
935.8	10.69	0.3087	A	0.9794
917.3	10.9	0.0113	A	0.9794
897.8	11.14	3.962	A	0.9794
891.7	11.21	17.35	A	0.9794
883.4	11.32	99.95	A	0.9794
880.5	11.36	0.1808	A	0.9794
867	11.53	3.999	A	0.9794
866.1	11.55	2.925	A	0.9794
853.6	11.72	27.34	A	0.9794
849.7	11.77	4.336	A	0.9794
838.8	11.92	0.0187	A	0.9794
832.7	12.01	25	A	0.9794
827.6	12.08	5.06	A	0.9794
824.8	12.12	13.7	A	0.9794
809.1	12.36	8.026	A	0.9794
807.6	12.38	1.137	A	0.9794
804.8	12.43	2.914	A	0.9794
791.5	12.63	7.533	A	0.9794
785.9	12.72	0.1369	A	0.9794
784.9	12.74	2.04	A	0.9794
771.1	12.97	0.1662	A	0.9794
764.5	13.08	0.0118	A	0.9794
761.3	13.14	8.364	A	0.9794
759	13.17	1.463	A	0.9794
758.1	13.19	0.3283	A	0.9794
749.5	13.34	0.6717	A	0.9794
748.6	13.36	14.22	A	0.9794
734	13.62	3.679	A	0.9794
727.8	13.74	0.5129	A	0.9794
700.5	14.28	9.621	A	0.9794
695.9	14.37	0.6949	A	0.9794
689.7	14.5	0.1801	A	0.9794
682.4	14.65	2.713	A	0.9794
677.2	14.77	2.148	A	0.9794
673.7	14.84	1.594	A	0.9794
667.2	14.99	0.2923	A	0.9794
655.3	15.26	0.7201	A	0.9794
647.7	15.44	0.2043	A	0.9794
633.2	15.79	0.0112	A	0.9794
606.7	16.48	4.498	A	0.9794
597	16.75	0.0114	A	0.9794
591.5	16.91	2.939	A	0.9794
585.7	17.07	4.227	A	0.9794
566.2	17.66	1.117	A	0.9794
564.9	17.7	0.0578	A	0.9794
558.5	17.91	9.291	A	0.9794
551.9	18.12	0.7488	A	0.9794
531.1	18.83	0.0359	A	0.9794
527.9	18.94	1.959	A	0.9794
518.8	19.28	0.158	A	0.9794
517.9	19.31	0.2625	A	0.9794
514.2	19.45	0.455	A	0.9794
510.8	19.58	0.4563	A	0.9794
508.1	19.68	0.036	A	0.9794
501.9	19.92	1.468	A	0.9794
495.1	20.2	0.9245	A	0.9794
491.9	20.33	1.323	A	0.9794
485.5	20.6	0.0019	A	0.9794
474.7	21.07	6.026	A	0.9794
472.3	21.17	0.0405	A	0.9794
438.9	22.78	0.0022	A	0.9794
427.6	23.38	0.359	A	0.9794
425.2	23.52	1.175	A	0.9794
407.1	24.56	0.0438	A	0.9794
405.9	24.64	0.0661	A	0.9794
397.3	25.17	0.0645	A	0.9794
365.5	27.36	2.389	A	0.9794
348.2	28.72	0.8388	A	0.9794
332	30.12	0.0342	A	0.9794
320.8	31.17	2.627	A	0.9794
320	31.25	1.547	A	0.9794
289.6	34.54	1.54	A	0.9794
285.5	35.03	0.1817	A	0.9794
258.4	38.69	0.0054	A	0.9794
240.4	41.6	0.8423	A	0.9794
233.5	42.82	0.2857	A	0.9794
213.5	46.84	0.1379	A	0.9794
203.7	49.09	0.5221	A	0.9794
202.7	49.34	0.9757	A	0.9794
182.7	54.73	2.264	A	0.9794
180.1	55.54	3.62	A	0.9794
170	58.82	0.599	A	0.9794
123.9	80.69	0.1999	A	0.9794
112.9	88.57	0.3001	A	0.9794
100.3	99.69	0.0266	A	0.9794
86.34	115.8	0.5327	A	0.9794
65.17	153.4	0.0669	A	0.9794
49.92	200.3	0.1164	A	0.9794
24.56	407.2	0.1591	A	0.9794
5.073	1971	0.0001	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