NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3161	3.163	10.18	A	0.9597
3153	3.172	6.177	A	0.9597
3147	3.178	11.38	A	0.9597
3138	3.187	7.266	A	0.9597
3132	3.193	1.93	A	0.9597
3129	3.196	18.92	A	0.9597
3127	3.198	42.65	A	0.9597
3125	3.2	13.79	A	0.9597
3122	3.203	0.1272	A	0.9597
3112	3.213	4.966	A	0.9597
3112	3.214	0.76	A	0.9597
3110	3.215	8.879	A	0.9597
3108	3.217	2.048	A	0.9597
3107	3.218	8.094	A	0.9597
3106	3.22	3.456	A	0.9597
3105	3.221	19	A	0.9597
3102	3.224	5.17	A	0.9597
3098	3.228	15.35	A	0.9597
3095	3.231	3.517	A	0.9597
3093	3.233	3.626	A	0.9597
3092	3.234	2.85	A	0.9597
3092	3.234	3.691	A	0.9597
3089	3.237	2.018	A	0.9597
3089	3.237	3.117	A	0.9597
3084	3.243	0.1081	A	0.9597
3083	3.244	0.0317	A	0.9597
3082	3.245	0.0678	A	0.9597
3080	3.247	0.0619	A	0.9597
1611	6.209	2.994	A	0.9691
1607	6.222	0.8998	A	0.9691
1605	6.23	202.8	A	0.9691
1601	6.244	266.9	A	0.9691
1596	6.264	77.36	A	0.9691
1589	6.293	286.4	A	0.9691
1588	6.298	720.2	A	0.9691
1580	6.33	268.9	A	0.9691
1575	6.35	571.3	A	0.9691
1569	6.373	349.1	A	0.9691
1567	6.381	152.7	A	0.9691
1561	6.407	482.5	A	0.9691
1559	6.415	26.78	A	0.9691
1547	6.464	239.5	A	0.9691
1541	6.491	301.5	A	0.9691
1536	6.508	11.11	A	0.9691
1524	6.563	54.68	A	0.9691
1517	6.592	140.6	A	0.9691
1511	6.62	69.32	A	0.9691
1504	6.651	139.1	A	0.9691
1496	6.683	117.2	A	0.9691
1493	6.7	78.02	A	0.9691
1487	6.725	11.8	A	0.9691
1477	6.77	8.068	A	0.9691
1470	6.804	116.5	A	0.9691
1467	6.818	130.1	A	0.9691
1465	6.825	71.31	A	0.9691
1457	6.863	269.3	A	0.9691
1453	6.882	133.1	A	0.9691
1449	6.9	153.4	A	0.9691
1442	6.936	66.33	A	0.9691
1440	6.944	50.48	A	0.9691
1435	6.968	6.115	A	0.9691
1429	6.996	5.028	A	0.9691
1424	7.022	25.92	A	0.9691
1414	7.071	177.6	A	0.9691
1408	7.1	26.71	A	0.9691
1384	7.223	13.63	A	0.9691
1383	7.23	50.99	A	0.9691
1379	7.254	28.96	A	0.9691
1376	7.266	23.6	A	0.9691
1367	7.316	224.5	A	0.9691
1365	7.324	146.1	A	0.9691
1355	7.382	216	A	0.9691
1351	7.404	2.01	A	0.9691
1345	7.437	377.5	A	0.9691
1343	7.448	158.6	A	0.9691
1338	7.474	213.5	A	0.9691
1335	7.492	71.76	A	0.9691
1329	7.524	216.3	A	0.9691
1326	7.539	154.9	A	0.9691
1324	7.553	9.286	A	0.9691
1320	7.576	301.7	A	0.9691
1316	7.601	143.2	A	0.9691
1309	7.639	331.5	A	0.9691
1297	7.712	624.3	A	0.9691
1289	7.758	238.7	A	0.9691
1287	7.773	43.76	A	0.9691
1281	7.805	87.84	A	0.9691
1277	7.828	59.16	A	0.9691
1268	7.888	99	A	0.9691
1258	7.95	28.16	A	0.9691
1255	7.967	105.7	A	0.9691
1248	8.012	75.46	A	0.9691
1243	8.043	646	A	0.9691
1238	8.076	92.33	A	0.9691
1230	8.13	738.5	A	0.9691
1226	8.159	446.4	A	0.9691
1221	8.189	156.4	A	0.9691
1212	8.252	116.8	A	0.9691
1208	8.276	310.3	A	0.9691
1189	8.41	21.05	A	0.9691
1183	8.452	5.305	A	0.9691
1180	8.472	176.7	A	0.9691
1177	8.497	118	A	0.9691
1174	8.518	27.66	A	0.9691
1171	8.54	36.64	A	0.9691
1162	8.604	45.98	A	0.9691
1141	8.762	34	A	0.9691
1134	8.822	2.107	A	0.9691
1127	8.877	1.055	A	0.9691
1118	8.947	5.187	A	0.9691
1107	9.035	33.06	A	0.9691
1106	9.042	6.217	A	0.9691
1089	9.184	34.07	A	0.9691
1081	9.247	74.24	A	0.9691
1080	9.259	22.45	A	0.9794
1075	9.304	33.18	A	0.9794
1066	9.381	6.444	A	0.9794
1064	9.4	36.59	A	0.9794
1058	9.45	7.235	A	0.9794
1050	9.527	54.82	A	0.9794
1045	9.569	2.206	A	0.9794
1024	9.77	122.4	A	0.9794
996.4	10.04	58.32	A	0.9794
995.4	10.05	39.25	A	0.9794
993.9	10.06	57.65	A	0.9794
991.4	10.09	0.0763	A	0.9794
990.5	10.1	0.3439	A	0.9794
989.7	10.1	0.0082	A	0.9794
987.7	10.12	13.36	A	0.9794
983.8	10.16	0.1627	A	0.9794
978.6	10.22	0.0185	A	0.9794
974	10.27	0.0723	A	0.9794
947.4	10.56	0.5056	A	0.9794
943.3	10.6	0.433	A	0.9794
941.2	10.62	0.3194	A	0.9794
940.2	10.64	0.6222	A	0.9794
934	10.71	0.0108	A	0.9794
927.5	10.78	13.44	A	0.9794
908	11.01	34.84	A	0.9794
906.4	11.03	0.3197	A	0.9794
905	11.05	0.5635	A	0.9794
898.6	11.13	84.18	A	0.9794
875.5	11.42	11.69	A	0.9794
862.2	11.6	0.8697	A	0.9794
859.6	11.63	0.4031	A	0.9794
858.9	11.64	1.1	A	0.9794
851.2	11.75	4.832	A	0.9794
845.8	11.82	36	A	0.9794
843.4	11.86	21.68	A	0.9794
840.2	11.9	50.03	A	0.9794
835.8	11.96	13.35	A	0.9794
832.8	12.01	15.45	A	0.9794
815	12.27	4.055	A	0.9794
804.1	12.44	11.06	A	0.9794
802.9	12.45	10.33	A	0.9794
792.8	12.61	38.96	A	0.9794
787.9	12.69	48.77	A	0.9794
774.3	12.91	18.82	A	0.9794
767.2	13.03	27.62	A	0.9794
764.7	13.08	2.433	A	0.9794
762.1	13.12	36.42	A	0.9794
761	13.14	15.62	A	0.9794
757.4	13.2	54.72	A	0.9794
752.2	13.29	29.09	A	0.9794
745.3	13.42	22.97	A	0.9794
743.1	13.46	13.32	A	0.9794
738.4	13.54	10.66	A	0.9794
728.4	13.73	108.3	A	0.9794
716.7	13.95	1.92	A	0.9794
715.2	13.98	1.252	A	0.9794
710.1	14.08	5.323	A	0.9794
707.7	14.13	9.628	A	0.9794
701.5	14.26	78.15	A	0.9794
695	14.39	3.318	A	0.9794
693.4	14.42	10.04	A	0.9794
687.9	14.54	1.194	A	0.9794
680.5	14.7	9.901	A	0.9794
675.1	14.81	0.6682	A	0.9794
667.9	14.97	0.6404	A	0.9794
665.7	15.02	17.66	A	0.9794
656	15.24	1.595	A	0.9794
647.4	15.45	34.63	A	0.9794
634.9	15.75	45.75	A	0.9794
632.2	15.82	4.693	A	0.9794
627.5	15.94	23.84	A	0.9794
623.2	16.05	13.87	A	0.9794
621.6	16.09	0.8464	A	0.9794
616.2	16.23	5.172	A	0.9794
612.7	16.32	23.66	A	0.9794
606.1	16.5	42.3	A	0.9794
600.4	16.66	1.888	A	0.9794
599.9	16.67	5.272	A	0.9794
591.3	16.91	1.097	A	0.9794
570.8	17.52	5.265	A	0.9794
565.6	17.68	1.242	A	0.9794
560.3	17.85	0.5494	A	0.9794
558.1	17.92	0.439	A	0.9794
547.9	18.25	2.586	A	0.9794
541.5	18.47	2.337	A	0.9794
537.1	18.62	1.651	A	0.9794
533.2	18.76	2.053	A	0.9794
523.6	19.1	0.3491	A	0.9794
520.5	19.21	6.779	A	0.9794
517.6	19.32	2.97	A	0.9794
497.9	20.08	1.168	A	0.9794
494.3	20.23	0.8415	A	0.9794
482.9	20.71	6.07	A	0.9794
468.8	21.33	4.162	A	0.9794
466.5	21.44	0.2105	A	0.9794
463.6	21.57	0.3865	A	0.9794
448.5	22.3	12.32	A	0.9794
444.8	22.48	1.105	A	0.9794
437.9	22.84	2.273	A	0.9794
431.1	23.2	0.9102	A	0.9794
427.1	23.41	9.39	A	0.9794
424	23.59	13.55	A	0.9794
414.7	24.11	2.897	A	0.9794
411.5	24.3	4.722	A	0.9794
400.4	24.97	5.399	A	0.9794
387.9	25.78	6.092	A	0.9794
386.1	25.9	2.837	A	0.9794
378	26.46	0.5977	A	0.9794
355.9	28.09	5.045	A	0.9794
348.6	28.69	1.131	A	0.9794
341.3	29.3	4.158	A	0.9794
328.1	30.47	0.6174	A	0.9794
303.2	32.98	10.87	A	0.9794
301.2	33.2	3.112	A	0.9794
288.5	34.66	17.87	A	0.9794
287.2	34.82	4.924	A	0.9794
275.7	36.27	0.581	A	0.9794
263.8	37.91	0.4751	A	0.9794
253.4	39.46	1.709	A	0.9794
243.3	41.11	0.5806	A	0.9794
242.4	41.25	22.08	A	0.9794
220.1	45.43	4.894	A	0.9794
203.9	49.03	0.2913	A	0.9794
177.2	56.43	2.514	A	0.9794
170	58.81	1.28	A	0.9794
156.4	63.93	3.878	A	0.9794
154.9	64.57	5.833	A	0.9794
138.6	72.17	0.4486	A	0.9794
135.8	73.65	1.069	A	0.9794
132.6	75.41	2.113	A	0.9794
120.2	83.17	1.566	A	0.9794
114	87.72	0.0696	A	0.9794
95.14	105.1	0.0905	A	0.9794
75.71	132.1	1.104	A	0.9794
70.51	141.8	0.3969	A	0.9794
69.83	143.2	0.2793	A	0.9794
59.71	167.5	0.6388	A	0.9794
52.55	190.3	0.0342	A	0.9794
45.93	217.7	1.037	A	0.9794
39.31	254.4	0.0813	A	0.9794
21.19	472	0.3685	A	0.9794
13.08	764.8	0.0111	A	0.9794
9.215	1085	0.0117	A	0.9794
7.146	1399	0.0282	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