NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3145	3.18	9.518	A	0.9597
3115	3.21	55.06	A	0.9597
3114	3.211	50.57	A	0.9597
3111	3.214	26.3	A	0.9597
3110	3.215	28.63	A	0.9597
3110	3.216	46.05	A	0.9597
3108	3.217	5.771	A	0.9597
3106	3.219	0.5957	A	0.9597
3099	3.227	15.62	A	0.9597
3095	3.231	0.2609	A	0.9597
3095	3.232	3.592	A	0.9597
3093	3.233	2.258	A	0.9597
3090	3.236	1.28	A	0.9597
3089	3.237	1.911	A	0.9597
3084	3.242	3.712	A	0.9597
3084	3.243	4.995	A	0.9597
3083	3.244	1.329	A	0.9597
3073	3.254	30.16	A	0.9597
3073	3.254	62.47	A	0.9597
3063	3.265	9.404	A	0.9597
3063	3.265	44.61	A	0.9597
3063	3.265	14.96	A	0.9597
3059	3.269	1.207	A	0.9597
3059	3.269	0.8732	A	0.9597
1615	6.191	1.85	A	0.9691
1615	6.191	0.7876	A	0.9691
1606	6.227	2.965	A	0.9691
1605	6.23	12.3	A	0.9691
1604	6.234	4.946	A	0.9691
1602	6.241	8.574	A	0.9691
1602	6.244	8.881	A	0.9691
1599	6.254	22.72	A	0.9691
1594	6.275	10.59	A	0.9691
1590	6.288	0.1993	A	0.9691
1588	6.298	1.248	A	0.9691
1585	6.308	1.353	A	0.9691
1584	6.313	0.4421	A	0.9691
1566	6.388	0.5343	A	0.9691
1555	6.432	0.3735	A	0.9691
1547	6.465	0.5804	A	0.9691
1541	6.488	0.3748	A	0.9691
1524	6.56	5.78	A	0.9691
1503	6.652	2.307	A	0.9691
1498	6.676	1.363	A	0.9691
1495	6.688	0.3381	A	0.9691
1484	6.74	10.21	A	0.9691
1482	6.745	10.8	A	0.9691
1476	6.775	2.204	A	0.9691
1473	6.789	5.056	A	0.9691
1460	6.849	11.31	A	0.9691
1451	6.892	14.31	A	0.9691
1450	6.897	14.86	A	0.9691
1432	6.986	9.196	A	0.9691
1419	7.046	93.58	A	0.9691
1414	7.073	0.0147	A	0.9691
1407	7.11	0.3184	A	0.9691
1395	7.167	0.3889	A	0.9691
1387	7.208	1.369	A	0.9691
1371	7.295	14.52	A	0.9691
1367	7.313	1.327	A	0.9691
1359	7.358	1.046	A	0.9691
1356	7.376	2.992	A	0.9691
1355	7.381	11.53	A	0.9691
1351	7.403	0.0047	A	0.9691
1342	7.449	1.643	A	0.9691
1337	7.481	2.137	A	0.9691
1336	7.487	0.4111	A	0.9691
1330	7.52	4.184	A	0.9691
1327	7.535	10.56	A	0.9691
1323	7.557	6.275	A	0.9691
1322	7.563	2.104	A	0.9691
1308	7.644	1.592	A	0.9691
1303	7.677	2.426	A	0.9691
1299	7.698	1.817	A	0.9691
1295	7.719	3.377	A	0.9691
1286	7.779	1.139	A	0.9691
1277	7.83	1.968	A	0.9691
1265	7.907	8.941	A	0.9691
1263	7.917	4.317	A	0.9691
1257	7.956	3.706	A	0.9691
1250	7.997	0.5251	A	0.9691
1249	8.008	0.8737	A	0.9691
1240	8.062	0.5004	A	0.9691
1236	8.087	3.066	A	0.9691
1233	8.113	0.9579	A	0.9691
1224	8.167	2.437	A	0.9691
1222	8.185	0.1482	A	0.9691
1208	8.28	2.413	A	0.9691
1191	8.398	0.0627	A	0.9691
1176	8.504	1.282	A	0.9691
1171	8.543	0.7146	A	0.9691
1170	8.549	2.604	A	0.9691
1165	8.583	0.6693	A	0.9691
1152	8.678	1.078	A	0.9691
1141	8.761	0.7014	A	0.9691
1135	8.813	0.1035	A	0.9691
1126	8.88	4.579	A	0.9691
1115	8.967	0.774	A	0.9691
1112	8.996	1.01	A	0.9691
1107	9.034	5.449	A	0.9691
1093	9.147	0.7509	A	0.9691
1080	9.26	0.5961	A	0.9691
1078	9.274	1.321	A	0.9794
1072	9.331	1.122	A	0.9794
1068	9.365	0.1883	A	0.9794
1062	9.419	4.755	A	0.9794
1048	9.546	2.562	A	0.9794
1035	9.665	1.233	A	0.9794
1006	9.937	0.0152	A	0.9794
1006	9.943	0.4543	A	0.9794
990.7	10.09	0.4537	A	0.9794
957.8	10.44	0.0105	A	0.9794
957.6	10.44	0.0068	A	0.9794
942.9	10.61	0.001	A	0.9794
940	10.64	1.064	A	0.9794
939.9	10.64	0.8254	A	0.9794
938.7	10.65	0.6492	A	0.9794
920.5	10.86	0.3298	A	0.9794
919	10.88	0.0133	A	0.9794
908	11.01	0.0133	A	0.9794
905.3	11.05	0.5175	A	0.9794
898.2	11.13	0.1653	A	0.9794
896.5	11.15	0.667	A	0.9794
880.2	11.36	1.841	A	0.9794
868.5	11.51	0.5441	A	0.9794
865.3	11.56	0.2736	A	0.9794
860	11.63	1.279	A	0.9794
857.1	11.67	0.0109	A	0.9794
854.1	11.71	5.177	A	0.9794
846.4	11.81	0.0891	A	0.9794
844.7	11.84	0.0977	A	0.9794
815.4	12.26	1.842	A	0.9794
814.8	12.27	15.33	A	0.9794
805.4	12.42	3.827	A	0.9794
801.6	12.47	0.6094	A	0.9794
797.7	12.54	19.22	A	0.9794
793.6	12.6	18.51	A	0.9794
791.3	12.64	6.869	A	0.9794
789.3	12.67	56.56	A	0.9794
784.3	12.75	18	A	0.9794
777	12.87	2.145	A	0.9794
773.4	12.93	1.275	A	0.9794
757.3	13.21	60.99	A	0.9794
756.5	13.22	12.74	A	0.9794
747.1	13.39	35.04	A	0.9794
746.2	13.4	26.89	A	0.9794
735.7	13.59	2.074	A	0.9794
735.4	13.6	2.028	A	0.9794
733.4	13.63	1.956	A	0.9794
727.1	13.75	1.807	A	0.9794
726.8	13.76	1.211	A	0.9794
721.6	13.86	1.045	A	0.9794
719	13.91	0.9122	A	0.9794
716.5	13.96	0.0309	A	0.9794
708.8	14.11	0.1094	A	0.9794
693.8	14.41	2.436	A	0.9794
685.9	14.58	0.3212	A	0.9794
684.6	14.61	2.003	A	0.9794
668.8	14.95	0.3839	A	0.9794
653.6	15.3	0.14	A	0.9794
651.5	15.35	1.397	A	0.9794
636.6	15.71	11.24	A	0.9794
632	15.82	0.0676	A	0.9794
625.4	15.99	0.1065	A	0.9794
623.5	16.04	1.675	A	0.9794
621.9	16.08	0.1286	A	0.9794
615.6	16.24	2.894	A	0.9794
611.9	16.34	0.6866	A	0.9794
611.5	16.35	1.174	A	0.9794
603.8	16.56	1.029	A	0.9794
594.4	16.82	2.251	A	0.9794
581.9	17.18	0.4974	A	0.9794
571.5	17.5	1.351	A	0.9794
568.4	17.59	0.4634	A	0.9794
555.3	18.01	10.83	A	0.9794
549.7	18.19	0.1364	A	0.9794
545.9	18.32	1.821	A	0.9794
538.6	18.57	4.272	A	0.9794
535.9	18.66	0.7382	A	0.9794
523.8	19.09	1.912	A	0.9794
513.8	19.46	0.0498	A	0.9794
510.2	19.6	0.4525	A	0.9794
494.7	20.22	0.1832	A	0.9794
487.2	20.53	2.116	A	0.9794
487	20.53	1.532	A	0.9794
478.9	20.88	0.0332	A	0.9794
477.6	20.94	3.763	A	0.9794
456.9	21.89	0.086	A	0.9794
446.2	22.41	0.244	A	0.9794
439	22.78	2.181	A	0.9794
437.4	22.86	1.71	A	0.9794
431.8	23.16	0.4966	A	0.9794
418.8	23.88	0.4474	A	0.9794
413.1	24.2	0.2708	A	0.9794
393.6	25.41	0.4164	A	0.9794
392.7	25.47	0.252	A	0.9794
362.8	27.56	0.1691	A	0.9794
361.9	27.64	0.1665	A	0.9794
338.3	29.56	0.1215	A	0.9794
331.7	30.15	0.1387	A	0.9794
321.1	31.15	0.3887	A	0.9794
319.1	31.34	0.1952	A	0.9794
308.8	32.38	0.0056	A	0.9794
301.1	33.21	0.0149	A	0.9794
298.5	33.5	0.0206	A	0.9794
284.8	35.11	0.0093	A	0.9794
281.1	35.58	0.2574	A	0.9794
268.2	37.28	0.0359	A	0.9794
246.3	40.6	0.0341	A	0.9794
235.7	42.43	0.0549	A	0.9794
210.2	47.56	0.0016	A	0.9794
187.8	53.25	0.137	A	0.9794
173.9	57.5	0.2352	A	0.9794
160.8	62.19	0.4054	A	0.9794
141.5	70.65	1.249	A	0.9794
127.5	78.43	0.1647	A	0.9794
122.2	81.82	0.2722	A	0.9794
122	81.99	1.395	A	0.9794
112.8	88.65	0.0538	A	0.9794
84.63	118.2	0.1093	A	0.9794
74	135.1	0.2885	A	0.9794
70	142.9	0.0167	A	0.9794
64.41	155.3	0.2655	A	0.9794
33.34	299.9	0.106	A	0.9794
28.76	347.7	0.0014	A	0.9794
20.96	477.2	0.0322	A	0.9794
8.145	1228	0.0054	A	0.9794
5.959	1678	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