NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3128	3.197	10.49	A	0.9597
3128	3.197	38.01	A	0.9597
3104	3.221	84.05	A	0.9597
3104	3.222	74.35	A	0.9597
3099	3.226	59.78	A	0.9597
3099	3.227	129.9	A	0.9597
3098	3.228	13.33	A	0.9597
3097	3.229	25.46	A	0.9597
3090	3.236	5.369	A	0.9597
3090	3.236	6.904	A	0.9597
3084	3.242	0.4262	A	0.9597
3084	3.243	16.98	A	0.9597
3082	3.244	4.27	A	0.9597
3081	3.246	3.999	A	0.9597
3078	3.249	8.262	A	0.9597
3078	3.249	9.3	A	0.9597
3069	3.259	0.0069	A	0.9597
3068	3.259	1.962	A	0.9597
3060	3.268	79.24	A	0.9597
3057	3.271	94.98	A	0.9597
3047	3.282	126.7	A	0.9597
3046	3.283	8.909	A	0.9597
3044	3.285	8.427	A	0.9597
3041	3.288	70.39	A	0.9597
3041	3.289	62.96	A	0.9597
3041	3.289	61.8	A	0.9597
1608	6.219	10.18	A	0.9691
1607	6.224	22.54	A	0.9691
1604	6.236	85.79	A	0.9691
1595	6.269	61.63	A	0.9691
1594	6.273	415.1	A	0.9691
1588	6.297	311.4	A	0.9691
1584	6.315	21.34	A	0.9691
1581	6.324	214.9	A	0.9691
1578	6.336	551.3	A	0.9691
1570	6.371	114.9	A	0.9691
1569	6.372	219.8	A	0.9691
1566	6.385	1918	A	0.9691
1564	6.393	20.42	A	0.9691
1556	6.427	565.2	A	0.9691
1538	6.502	13.86	A	0.9691
1531	6.53	397.1	A	0.9691
1530	6.537	21.79	A	0.9691
1517	6.593	58.82	A	0.9691
1506	6.639	17.71	A	0.9691
1500	6.667	54.47	A	0.9691
1491	6.706	237.3	A	0.9691
1488	6.722	19.18	A	0.9691
1484	6.738	335.6	A	0.9691
1482	6.746	1.886	A	0.9691
1472	6.791	41.53	A	0.9691
1470	6.802	46.59	A	0.9691
1464	6.832	165.1	A	0.9691
1459	6.854	45.33	A	0.9691
1451	6.89	156.3	A	0.9691
1443	6.932	81.97	A	0.9691
1435	6.97	7.22	A	0.9691
1424	7.02	10.9	A	0.9691
1414	7.071	11.64	A	0.9691
1406	7.111	12.18	A	0.9691
1393	7.178	1.387	A	0.9691
1388	7.205	63.22	A	0.9691
1386	7.213	10.87	A	0.9691
1378	7.258	145.1	A	0.9691
1370	7.302	27.85	A	0.9691
1362	7.34	22.79	A	0.9691
1362	7.345	50.97	A	0.9691
1358	7.366	1.634	A	0.9691
1353	7.393	105.2	A	0.9691
1341	7.457	40.48	A	0.9691
1341	7.459	146.7	A	0.9691
1332	7.505	250.7	A	0.9691
1328	7.529	211.6	A	0.9691
1327	7.534	96.89	A	0.9691
1323	7.558	24.32	A	0.9691
1322	7.562	60.9	A	0.9691
1317	7.591	23.73	A	0.9691
1310	7.632	36.65	A	0.9691
1307	7.653	140.1	A	0.9691
1302	7.679	70.83	A	0.9691
1301	7.689	56.58	A	0.9691
1295	7.725	158.9	A	0.9691
1282	7.799	41.49	A	0.9691
1269	7.881	91.13	A	0.9691
1266	7.897	528.8	A	0.9691
1257	7.958	493.1	A	0.9691
1253	7.983	150.1	A	0.9691
1250	8.001	187.6	A	0.9691
1245	8.031	186	A	0.9691
1239	8.072	674.6	A	0.9691
1234	8.107	71.99	A	0.9691
1228	8.145	1447	A	0.9691
1225	8.166	1531	A	0.9691
1213	8.245	153	A	0.9691
1205	8.296	59.69	A	0.9691
1203	8.31	128.5	A	0.9691
1198	8.348	72.68	A	0.9691
1186	8.434	8.034	A	0.9691
1175	8.513	23.39	A	0.9691
1166	8.58	2.544	A	0.9691
1163	8.597	7.01	A	0.9691
1162	8.609	33.08	A	0.9691
1154	8.666	2.309	A	0.9691
1138	8.789	19.27	A	0.9691
1130	8.848	15.99	A	0.9691
1121	8.921	55.97	A	0.9691
1112	8.99	36.86	A	0.9691
1106	9.041	45.01	A	0.9691
1106	9.044	14.02	A	0.9691
1101	9.085	54.54	A	0.9691
1095	9.133	16.89	A	0.9691
1090	9.173	1.708	A	0.9691
1082	9.242	3.424	A	0.9794
1067	9.374	16.1	A	0.9794
1064	9.4	9.596	A	0.9794
1059	9.446	186.6	A	0.9794
1052	9.504	8.784	A	0.9794
1036	9.651	38.53	A	0.9794
1027	9.738	8.377	A	0.9794
998.3	10.02	15.04	A	0.9794
996.8	10.03	51.93	A	0.9794
988.5	10.12	4.822	A	0.9794
941.5	10.62	5.991	A	0.9794
934.6	10.7	0.0366	A	0.9794
932.6	10.72	0.0024	A	0.9794
923	10.83	0.9062	A	0.9794
917	10.91	0.0934	A	0.9794
913.5	10.95	0.8105	A	0.9794
912.5	10.96	0.1056	A	0.9794
908.9	11	0.8906	A	0.9794
896.6	11.15	0.1086	A	0.9794
893.7	11.19	1.572	A	0.9794
881.4	11.35	29.13	A	0.9794
878.6	11.38	0.7693	A	0.9794
872.8	11.46	0.7544	A	0.9794
867.4	11.53	57.38	A	0.9794
857.2	11.67	18.57	A	0.9794
851.3	11.75	0.6928	A	0.9794
847.9	11.79	46.77	A	0.9794
840.4	11.9	4.731	A	0.9794
833.3	12	1.217	A	0.9794
827.6	12.08	0.4038	A	0.9794
823.8	12.14	1.078	A	0.9794
811.7	12.32	2.088	A	0.9794
805.6	12.41	8.647	A	0.9794
803	12.45	28.52	A	0.9794
801.9	12.47	13.17	A	0.9794
797.7	12.54	27.03	A	0.9794
788.7	12.68	0.6156	A	0.9794
785.3	12.73	7.248	A	0.9794
784.8	12.74	19.28	A	0.9794
778.6	12.84	2.172	A	0.9794
772.9	12.94	22.89	A	0.9794
770	12.99	40.27	A	0.9794
765.2	13.07	12.5	A	0.9794
764.4	13.08	13.68	A	0.9794
746.2	13.4	26.11	A	0.9794
744.6	13.43	1.169	A	0.9794
743.3	13.45	57.15	A	0.9794
734.4	13.62	0.6742	A	0.9794
733.9	13.63	34.28	A	0.9794
731.3	13.67	12.8	A	0.9794
729.3	13.71	8.228	A	0.9794
724.5	13.8	1.677	A	0.9794
723.2	13.83	0.5639	A	0.9794
721.4	13.86	2.025	A	0.9794
720.5	13.88	1.788	A	0.9794
716.4	13.96	5.586	A	0.9794
700.6	14.27	1.881	A	0.9794
693.3	14.42	0.8533	A	0.9794
689.6	14.5	6.186	A	0.9794
687.4	14.55	3.48	A	0.9794
682	14.66	9.948	A	0.9794
675	14.81	1.576	A	0.9794
663.4	15.07	7.945	A	0.9794
658.1	15.2	4.628	A	0.9794
655.2	15.26	0.0487	A	0.9794
634.8	15.75	5.667	A	0.9794
632.1	15.82	0.3886	A	0.9794
629.2	15.89	2.819	A	0.9794
628.1	15.92	2.897	A	0.9794
621.4	16.09	3.225	A	0.9794
616.1	16.23	0.297	A	0.9794
611.6	16.35	0.924	A	0.9794
609.4	16.41	1.412	A	0.9794
605	16.53	0.0692	A	0.9794
600.7	16.65	5.069	A	0.9794
585.6	17.08	1.609	A	0.9794
583.3	17.14	0.2901	A	0.9794
573	17.45	8.558	A	0.9794
570.6	17.53	0.3894	A	0.9794
563.2	17.76	1.691	A	0.9794
556.6	17.97	0.6501	A	0.9794
550.9	18.15	1.084	A	0.9794
543.3	18.41	0.5653	A	0.9794
539.2	18.54	0.8265	A	0.9794
529.5	18.89	0.1714	A	0.9794
527.7	18.95	34.75	A	0.9794
520.5	19.21	2.48	A	0.9794
510.8	19.58	1.737	A	0.9794
504.1	19.84	2.695	A	0.9794
489.5	20.43	8.674	A	0.9794
488.5	20.47	1.306	A	0.9794
486.2	20.57	9.052	A	0.9794
477.4	20.95	0.4373	A	0.9794
469.3	21.31	0.5965	A	0.9794
465.8	21.47	10.45	A	0.9794
461	21.69	0.2496	A	0.9794
456.6	21.9	17.33	A	0.9794
445.3	22.46	0.8851	A	0.9794
438.8	22.79	3.179	A	0.9794
420.1	23.8	51.94	A	0.9794
409	24.45	9.731	A	0.9794
400.4	24.98	0.1006	A	0.9794
388	25.77	1.462	A	0.9794
380.1	26.31	1.373	A	0.9794
365.2	27.38	2.473	A	0.9794
344.1	29.06	7.57	A	0.9794
342.8	29.17	4.736	A	0.9794
336.5	29.72	23.54	A	0.9794
328.3	30.46	0.2315	A	0.9794
325.3	30.74	6.023	A	0.9794
313.4	31.91	0.3388	A	0.9794
301.4	33.18	0.8207	A	0.9794
299.2	33.42	0.4173	A	0.9794
297.6	33.61	3.682	A	0.9794
285.6	35.02	0.9969	A	0.9794
277.4	36.04	0.3481	A	0.9794
264.7	37.77	1.131	A	0.9794
253.2	39.49	7.21	A	0.9794
231.5	43.2	0.5422	A	0.9794
227.8	43.9	0.9585	A	0.9794
204	49.02	0.0292	A	0.9794
182.2	54.87	1.304	A	0.9794
175.8	56.89	0.4468	A	0.9794
157	63.7	0.3026	A	0.9794
139.7	71.6	0.2213	A	0.9794
136.7	73.14	0.1294	A	0.9794
124.2	80.49	0.1439	A	0.9794
123.1	81.25	0.993	A	0.9794
115	86.96	0.1851	A	0.9794
109.9	91.01	0.0822	A	0.9794
84.92	117.8	0.1666	A	0.9794
77.33	129.3	0.3516	A	0.9794
71.08	140.7	0.1369	A	0.9794
65.1	153.6	0.2252	A	0.9794
52.58	190.2	0.1052	A	0.9794
31.14	321.2	0.005	A	0.9794
20.76	481.6	0.0184	A	0.9794
11.58	863.3	0.0017	A	0.9794
10.57	946.2	0.0014	A	0.9794
5.987	1670	0.0074	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