NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3133	3.192	19.75	A	0.9597
3128	3.197	20.18	A	0.9597
3101	3.225	132.8	A	0.9597
3098	3.228	89.19	A	0.9597
3097	3.229	81.85	A	0.9597
3095	3.231	11.64	A	0.9597
3091	3.236	18.24	A	0.9597
3090	3.236	22.25	A	0.9597
3090	3.237	18.01	A	0.9597
3084	3.242	6.734	A	0.9597
3081	3.245	44.82	A	0.9597
3079	3.247	0.3476	A	0.9597
3077	3.25	7.694	A	0.9597
3076	3.251	0.9221	A	0.9597
3068	3.259	0.0796	A	0.9597
3062	3.265	1.477	A	0.9597
3059	3.269	78.58	A	0.9597
3056	3.272	70.82	A	0.9597
3056	3.273	90.68	A	0.9597
3045	3.284	46.94	A	0.9597
3042	3.287	3.215	A	0.9597
3040	3.289	63.28	A	0.9597
3039	3.29	19.9	A	0.9597
3038	3.291	22.83	A	0.9597
1609	6.215	6.59	A	0.9691
1607	6.224	0.95	A	0.9691
1606	6.225	7.495	A	0.9691
1598	6.258	42.87	A	0.9691
1594	6.274	670.5	A	0.9691
1584	6.312	93.34	A	0.9691
1581	6.326	178.2	A	0.9691
1577	6.34	1.012	A	0.9691
1568	6.377	62.58	A	0.9691
1567	6.38	331.2	A	0.9691
1564	6.396	385.7	A	0.9691
1557	6.421	235.5	A	0.9691
1537	6.504	17.8	A	0.9691
1534	6.519	40.1	A	0.9691
1530	6.535	28.74	A	0.9691
1515	6.603	21.45	A	0.9691
1510	6.621	39.59	A	0.9691
1494	6.692	112	A	0.9691
1492	6.702	9.814	A	0.9691
1486	6.728	3.656	A	0.9691
1482	6.746	0.4879	A	0.9691
1475	6.781	1.732	A	0.9691
1472	6.796	119	A	0.9691
1462	6.841	63.52	A	0.9691
1461	6.845	119.9	A	0.9691
1449	6.902	230	A	0.9691
1444	6.923	94.83	A	0.9691
1435	6.97	30.06	A	0.9691
1425	7.019	26.86	A	0.9691
1421	7.037	45.61	A	0.9691
1405	7.12	11.67	A	0.9691
1394	7.176	22.28	A	0.9691
1389	7.202	17.31	A	0.9691
1375	7.274	3.931	A	0.9691
1371	7.295	64.22	A	0.9691
1367	7.314	52.72	A	0.9691
1359	7.357	0.2776	A	0.9691
1358	7.361	61.2	A	0.9691
1350	7.406	9.961	A	0.9691
1340	7.462	176.7	A	0.9691
1334	7.498	90.82	A	0.9691
1332	7.506	145.4	A	0.9691
1330	7.518	193.8	A	0.9691
1324	7.553	64.56	A	0.9691
1321	7.572	112.5	A	0.9691
1313	7.618	23.28	A	0.9691
1308	7.648	737.4	A	0.9691
1304	7.667	63.65	A	0.9691
1298	7.707	172.1	A	0.9691
1293	7.731	70.07	A	0.9691
1291	7.747	6.679	A	0.9691
1275	7.846	187.2	A	0.9691
1268	7.889	95.54	A	0.9691
1259	7.945	58.66	A	0.9691
1251	7.995	57.17	A	0.9691
1245	8.03	8.416	A	0.9691
1242	8.052	154.5	A	0.9691
1240	8.066	92.22	A	0.9691
1232	8.116	925.7	A	0.9691
1225	8.164	353.2	A	0.9691
1222	8.183	171.6	A	0.9691
1204	8.306	372	A	0.9691
1197	8.356	117.4	A	0.9691
1190	8.405	32.74	A	0.9691
1181	8.464	48.8	A	0.9691
1172	8.535	8.544	A	0.9691
1164	8.589	2.087	A	0.9691
1161	8.611	7.122	A	0.9691
1158	8.638	47.53	A	0.9691
1144	8.742	3.383	A	0.9691
1134	8.817	5.779	A	0.9691
1129	8.859	2.335	A	0.9691
1120	8.927	23.48	A	0.9691
1113	8.985	12.08	A	0.9691
1103	9.066	38.1	A	0.9691
1082	9.246	11.89	A	0.9691
1079	9.271	14.96	A	0.9691
1076	9.291	4.95	A	0.9794
1070	9.348	34.11	A	0.9794
1063	9.404	24.16	A	0.9794
1060	9.435	23.31	A	0.9794
1050	9.524	3.789	A	0.9794
1043	9.59	89.77	A	0.9794
1034	9.675	60.9	A	0.9794
997.3	10.03	0.8975	A	0.9794
995.7	10.04	1.482	A	0.9794
986.7	10.14	1.607	A	0.9794
936.5	10.68	13.15	A	0.9794
935.5	10.69	0.4172	A	0.9794
930.6	10.75	0.0037	A	0.9794
928.2	10.77	0.0121	A	0.9794
915.8	10.92	1.394	A	0.9794
912.5	10.96	0.2536	A	0.9794
904.5	11.06	0.3888	A	0.9794
898.3	11.13	1.201	A	0.9794
896.5	11.15	0.2532	A	0.9794
891	11.22	0.3189	A	0.9794
889.3	11.24	25.81	A	0.9794
880.4	11.36	0.9378	A	0.9794
860.7	11.62	27.58	A	0.9794
857.5	11.66	0.2782	A	0.9794
848.2	11.79	2.144	A	0.9794
836.9	11.95	16.5	A	0.9794
834.9	11.98	1.868	A	0.9794
831.3	12.03	1.209	A	0.9794
825.8	12.11	0.1761	A	0.9794
818.9	12.21	4.189	A	0.9794
812.4	12.31	15.23	A	0.9794
802.8	12.46	16.83	A	0.9794
790.4	12.65	0.1735	A	0.9794
788.6	12.68	3.033	A	0.9794
782.3	12.78	14.43	A	0.9794
775.8	12.89	8.078	A	0.9794
773.2	12.93	20.89	A	0.9794
766.2	13.05	1.276	A	0.9794
765.4	13.07	9.356	A	0.9794
757.6	13.2	38.73	A	0.9794
754.3	13.26	0.7927	A	0.9794
748.4	13.36	16.16	A	0.9794
744.9	13.42	91.96	A	0.9794
741.7	13.48	21.41	A	0.9794
737.8	13.55	10.36	A	0.9794
731.5	13.67	18.86	A	0.9794
725.5	13.78	1.207	A	0.9794
721.9	13.85	7.464	A	0.9794
716.8	13.95	4.712	A	0.9794
715.9	13.97	18.15	A	0.9794
706.6	14.15	0.4616	A	0.9794
697.7	14.33	0.0259	A	0.9794
694.1	14.41	1.595	A	0.9794
692.6	14.44	5.157	A	0.9794
686.6	14.56	0.5251	A	0.9794
679.6	14.71	1.652	A	0.9794
673.5	14.85	0.3222	A	0.9794
662.8	15.09	2.632	A	0.9794
658.5	15.19	3.004	A	0.9794
654	15.29	4.689	A	0.9794
640.8	15.61	1.615	A	0.9794
625.4	15.99	0.8367	A	0.9794
622.6	16.06	0.5486	A	0.9794
621.1	16.1	0.5536	A	0.9794
617.2	16.2	5.012	A	0.9794
613.2	16.31	0.693	A	0.9794
605	16.53	1.87	A	0.9794
603.9	16.56	3.38	A	0.9794
590.1	16.95	2.899	A	0.9794
583.5	17.14	0.6428	A	0.9794
578.9	17.27	0.4136	A	0.9794
578.2	17.3	3.179	A	0.9794
565.8	17.67	0.0641	A	0.9794
560.8	17.83	1.661	A	0.9794
550.6	18.16	14.4	A	0.9794
546.6	18.29	10.14	A	0.9794
544.5	18.36	0.8061	A	0.9794
533.5	18.74	0.0123	A	0.9794
530	18.87	0.5955	A	0.9794
516.9	19.35	9.255	A	0.9794
504.4	19.83	0.3324	A	0.9794
500.7	19.97	0.5943	A	0.9794
494.5	20.22	0.214	A	0.9794
474.7	21.07	0.2094	A	0.9794
470	21.28	1.289	A	0.9794
465.8	21.47	0.0458	A	0.9794
455.7	21.94	1.901	A	0.9794
447.4	22.35	4.076	A	0.9794
443.6	22.54	2.249	A	0.9794
437	22.88	1.762	A	0.9794
434.5	23.02	0.8132	A	0.9794
418.8	23.88	27.88	A	0.9794
399	25.06	2.873	A	0.9794
387.9	25.78	12.09	A	0.9794
381.1	26.24	3.277	A	0.9794
370.4	27	0.26	A	0.9794
352.2	28.4	0.5583	A	0.9794
346.1	28.89	5.654	A	0.9794
325.2	30.75	15.09	A	0.9794
319.8	31.27	0.7147	A	0.9794
315.6	31.68	0.1918	A	0.9794
296.2	33.76	12.37	A	0.9794
295.9	33.79	0.6454	A	0.9794
289.3	34.57	0.3226	A	0.9794
274	36.5	0.1456	A	0.9794
268.7	37.22	0.06	A	0.9794
251.4	39.78	3.712	A	0.9794
235.3	42.5	0.4916	A	0.9794
214.1	46.71	1.053	A	0.9794
192.8	51.87	2.224	A	0.9794
188.2	53.14	0.185	A	0.9794
172	58.15	0.3783	A	0.9794
152	65.8	3.18	A	0.9794
141.2	70.82	0.48	A	0.9794
138.6	72.16	0.2838	A	0.9794
123.8	80.78	0.0975	A	0.9794
119.8	83.48	0.5216	A	0.9794
105	95.23	0.5816	A	0.9794
81.31	123	0.3863	A	0.9794
70.22	142.4	0.0198	A	0.9794
69.98	142.9	0.0304	A	0.9794
66.84	149.6	0.0243	A	0.9794
47.96	208.5	0.1532	A	0.9794
34.51	289.7	0.0012	A	0.9794
16.12	620.4	0.0079	A	0.9794
14.95	668.7	0.0043	A	0.9794
8.987	1113	0.0073	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