NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3132	3.193	3.108	A	0.9597
3127	3.198	20.37	A	0.9597
3119	3.206	36.12	A	0.9597
3112	3.214	8.043	A	0.9597
3103	3.222	151.5	A	0.9597
3102	3.224	55.6	A	0.9597
3099	3.227	70.92	A	0.9597
3098	3.228	174.1	A	0.9597
3095	3.231	20.32	A	0.9597
3092	3.234	1.69	A	0.9597
3090	3.236	7.133	A	0.9597
3087	3.239	14.67	A	0.9597
3083	3.244	5.278	A	0.9597
3082	3.244	25.38	A	0.9597
3080	3.247	39.53	A	0.9597
3079	3.248	3.241	A	0.9597
3078	3.248	3.368	A	0.9597
3078	3.249	26.81	A	0.9597
3068	3.26	1.5	A	0.9597
3066	3.261	7.088	A	0.9597
3066	3.262	39.58	A	0.9597
3062	3.266	65.13	A	0.9597
3059	3.269	54.19	A	0.9597
3057	3.271	131.6	A	0.9597
3050	3.279	4.608	A	0.9597
3047	3.282	4.031	A	0.9597
3043	3.286	11.46	A	0.9597
3040	3.289	22.71	A	0.9597
3040	3.29	62.01	A	0.9597
3039	3.291	91.2	A	0.9597
1613	6.198	0.5146	A	0.9691
1608	6.218	79.99	A	0.9691
1606	6.225	2.119	A	0.9691
1602	6.241	1.374	A	0.9691
1598	6.259	897.3	A	0.9691
1593	6.278	531.3	A	0.9691
1585	6.311	382.2	A	0.9691
1576	6.347	247.3	A	0.9691
1575	6.35	692.2	A	0.9691
1568	6.378	401.4	A	0.9691
1565	6.388	191.2	A	0.9691
1563	6.399	639.7	A	0.9691
1555	6.432	45.94	A	0.9691
1547	6.463	193.3	A	0.9691
1542	6.486	273.9	A	0.9691
1534	6.518	258.1	A	0.9691
1532	6.527	136.7	A	0.9691
1522	6.571	105.9	A	0.9691
1515	6.601	18.38	A	0.9691
1502	6.656	14.29	A	0.9691
1496	6.684	15.53	A	0.9691
1490	6.712	6.485	A	0.9691
1486	6.727	177.1	A	0.9691
1478	6.767	7.191	A	0.9691
1474	6.783	150.1	A	0.9691
1461	6.843	35.84	A	0.9691
1459	6.854	278.1	A	0.9691
1454	6.878	2.657	A	0.9691
1444	6.927	63.74	A	0.9691
1440	6.943	43.99	A	0.9691
1438	6.956	29.43	A	0.9691
1435	6.967	262.9	A	0.9691
1429	6.999	17.75	A	0.9691
1427	7.008	1890	A	0.9691
1417	7.057	25.26	A	0.9691
1404	7.122	29.02	A	0.9691
1398	7.154	7.989	A	0.9691
1390	7.195	64.05	A	0.9691
1374	7.276	28.38	A	0.9691
1356	7.375	8.485	A	0.9691
1352	7.394	46.24	A	0.9691
1348	7.417	14.05	A	0.9691
1342	7.45	35.58	A	0.9691
1336	7.486	23.11	A	0.9691
1333	7.502	298.1	A	0.9691
1330	7.519	181.5	A	0.9691
1328	7.529	722.1	A	0.9691
1323	7.557	106.1	A	0.9691
1322	7.567	24.61	A	0.9691
1318	7.59	165.1	A	0.9691
1314	7.609	12.78	A	0.9691
1309	7.637	11.13	A	0.9691
1304	7.669	22.77	A	0.9691
1298	7.702	150.7	A	0.9691
1296	7.716	40.3	A	0.9691
1288	7.761	268.9	A	0.9691
1278	7.825	30.87	A	0.9691
1275	7.841	211.3	A	0.9691
1272	7.863	91.71	A	0.9691
1259	7.942	27.39	A	0.9691
1250	8.002	743.8	A	0.9691
1247	8.019	353.6	A	0.9691
1241	8.055	291.3	A	0.9691
1239	8.069	45.82	A	0.9691
1237	8.083	149.8	A	0.9691
1232	8.115	462.9	A	0.9691
1227	8.152	228	A	0.9691
1218	8.21	5200	A	0.9691
1213	8.242	31.78	A	0.9691
1209	8.273	15.84	A	0.9691
1201	8.323	3.561	A	0.9691
1188	8.419	15.74	A	0.9691
1170	8.544	188.6	A	0.9691
1169	8.555	42.83	A	0.9691
1166	8.573	385.5	A	0.9691
1163	8.6	18.13	A	0.9691
1159	8.627	163.2	A	0.9691
1157	8.645	21.14	A	0.9691
1133	8.826	82.83	A	0.9691
1129	8.859	5.795	A	0.9691
1121	8.923	3.239	A	0.9691
1112	8.996	1.318	A	0.9691
1108	9.023	110.5	A	0.9691
1106	9.044	9.697	A	0.9691
1101	9.085	228.1	A	0.9691
1090	9.174	19.94	A	0.9691
1087	9.199	5.497	A	0.9794
1073	9.315	149.8	A	0.9794
1069	9.354	149.3	A	0.9794
1063	9.406	19.44	A	0.9794
1062	9.413	0.2323	A	0.9794
1057	9.46	96.52	A	0.9794
1047	9.551	78.1	A	0.9794
1045	9.569	4.288	A	0.9794
1028	9.727	42.82	A	0.9794
999.2	10.01	106.3	A	0.9794
997.6	10.02	17.66	A	0.9794
994	10.06	2.39	A	0.9794
990.4	10.1	0.0604	A	0.9794
981.9	10.18	14.95	A	0.9794
945.2	10.58	0.0558	A	0.9794
939.1	10.65	0.0277	A	0.9794
931.7	10.73	0.0095	A	0.9794
931.2	10.74	0.1845	A	0.9794
929.1	10.76	56.8	A	0.9794
914.7	10.93	0.0438	A	0.9794
912.1	10.96	0.4759	A	0.9794
911.6	10.97	2.253	A	0.9794
896.2	11.16	1.56	A	0.9794
896.1	11.16	0.1019	A	0.9794
892.3	11.21	0.8737	A	0.9794
882.2	11.34	0.6869	A	0.9794
871.4	11.48	11.54	A	0.9794
870.4	11.49	2.351	A	0.9794
863.5	11.58	19.31	A	0.9794
846.8	11.81	3.789	A	0.9794
844.1	11.85	26.78	A	0.9794
843.7	11.85	8.385	A	0.9794
841.7	11.88	3.175	A	0.9794
837.1	11.95	7.146	A	0.9794
834.1	11.99	3.479	A	0.9794
832.8	12.01	0.488	A	0.9794
827.2	12.09	24.34	A	0.9794
815.8	12.26	12.68	A	0.9794
803.5	12.45	9.598	A	0.9794
795.7	12.57	1.803	A	0.9794
795.5	12.57	22.61	A	0.9794
792.7	12.61	4.167	A	0.9794
784	12.75	3.632	A	0.9794
783.1	12.77	1.972	A	0.9794
780.2	12.82	7.147	A	0.9794
773.4	12.93	4.553	A	0.9794
768.1	13.02	4.338	A	0.9794
764.8	13.08	52.38	A	0.9794
754.1	13.26	0.7992	A	0.9794
751.4	13.31	10.97	A	0.9794
748.8	13.35	51.14	A	0.9794
746.5	13.4	47.88	A	0.9794
744	13.44	20.97	A	0.9794
740.4	13.51	29.17	A	0.9794
736.5	13.58	2.518	A	0.9794
733.4	13.64	5.806	A	0.9794
732.7	13.65	31.63	A	0.9794
723.9	13.81	11.48	A	0.9794
721.7	13.86	3.735	A	0.9794
711.7	14.05	9.312	A	0.9794
710.7	14.07	8.497	A	0.9794
710.6	14.07	7.637	A	0.9794
700.6	14.27	1.666	A	0.9794
700	14.29	2.733	A	0.9794
698.2	14.32	3.373	A	0.9794
686.2	14.57	11.71	A	0.9794
685.4	14.59	8.896	A	0.9794
673.4	14.85	1.362	A	0.9794
671.5	14.89	0.2198	A	0.9794
664.1	15.06	1.189	A	0.9794
660.4	15.14	0.4656	A	0.9794
649.7	15.39	3.82	A	0.9794
632.2	15.82	1.305	A	0.9794
628.4	15.91	0.5609	A	0.9794
625.2	16	1.705	A	0.9794
620.8	16.11	1.163	A	0.9794
618.6	16.17	1.664	A	0.9794
615.4	16.25	0.8318	A	0.9794
610	16.39	26.94	A	0.9794
609.3	16.41	0.5198	A	0.9794
604.6	16.54	11.65	A	0.9794
594.1	16.83	0.1297	A	0.9794
570.6	17.52	0.4777	A	0.9794
565.7	17.68	6.693	A	0.9794
559.9	17.86	2.862	A	0.9794
556.3	17.97	0.0043	A	0.9794
552.4	18.1	0.4854	A	0.9794
543.5	18.4	5.748	A	0.9794
537.1	18.62	1.319	A	0.9794
530.2	18.86	0.9796	A	0.9794
518.1	19.3	19.92	A	0.9794
516.9	19.35	3.874	A	0.9794
512.7	19.5	0.3834	A	0.9794
493.5	20.26	5.108	A	0.9794
486.7	20.55	18.55	A	0.9794
482.3	20.73	8.288	A	0.9794
469.9	21.28	1.61	A	0.9794
467.6	21.39	13.65	A	0.9794
464.3	21.54	16.21	A	0.9794
447	22.37	2.297	A	0.9794
444.3	22.51	1.173	A	0.9794
442	22.63	2.425	A	0.9794
432.1	23.14	2.047	A	0.9794
429.4	23.29	3.602	A	0.9794
418.8	23.88	59.82	A	0.9794
417.1	23.97	16.34	A	0.9794
412.2	24.26	26.38	A	0.9794
409.5	24.42	0.4639	A	0.9794
403.5	24.78	22.66	A	0.9794
399.3	25.04	28.46	A	0.9794
392.8	25.46	11.13	A	0.9794
357.8	27.95	2.602	A	0.9794
335.6	29.8	41.03	A	0.9794
333.5	29.99	0.2532	A	0.9794
317.9	31.46	0.454	A	0.9794
316.8	31.57	0.1345	A	0.9794
306.2	32.66	20.91	A	0.9794
300.2	33.31	0.5128	A	0.9794
290.6	34.42	7.159	A	0.9794
284.7	35.13	2.671	A	0.9794
276.1	36.21	0.1189	A	0.9794
269.7	37.08	7.721	A	0.9794
246.4	40.59	0.9951	A	0.9794
230.6	43.36	3.041	A	0.9794
226.6	44.13	0.3436	A	0.9794
199.5	50.12	17.79	A	0.9794
190.9	52.39	2.385	A	0.9794
162.6	61.5	0.1295	A	0.9794
156	64.1	0.0549	A	0.9794
148.7	67.26	0.2094	A	0.9794
137.9	72.51	0.4853	A	0.9794
137	72.97	0.5808	A	0.9794
123.4	81.03	0.7234	A	0.9794
114.9	87.05	0.25	A	0.9794
102.5	97.58	0.174	A	0.9794
98.99	101	0.3515	A	0.9794
93.84	106.6	0.136	A	0.9794
71.72	139.4	0.0284	A	0.9794
68.96	145	0.0072	A	0.9794
61.22	163.3	0.5413	A	0.9794
51.33	194.8	0.1019	A	0.9794
37.55	266.3	0.008	A	0.9794
35.56	281.2	0.2646	A	0.9794
28.52	350.6	0.0168	A	0.9794
20.2	495.1	0.0135	A	0.9794
10.78	927.6	0.0238	A	0.9794
6.96	1437	0.0008	A	0.9794
6.785	1474	0.0144	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