NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3152	3.172	9.839	A	0.9597
3131	3.193	52.87	A	0.9597
3124	3.201	44.51	A	0.9597
3124	3.201	27.92	A	0.9597
3123	3.202	24.36	A	0.9597
3121	3.204	16.4	A	0.9597
3121	3.204	21.4	A	0.9597
3117	3.209	5.87	A	0.9597
3109	3.216	3.188	A	0.9597
3109	3.217	3.98	A	0.9597
3104	3.222	0.2375	A	0.9597
3103	3.223	5.399	A	0.9597
3101	3.224	2.195	A	0.9597
3101	3.225	0.8762	A	0.9597
3100	3.226	0.2091	A	0.9597
3097	3.229	10.71	A	0.9597
3094	3.232	4.229	A	0.9597
3084	3.243	20.39	A	0.9597
3081	3.246	19.44	A	0.9597
3080	3.247	22.55	A	0.9597
3079	3.248	13.29	A	0.9597
3077	3.25	4.73	A	0.9597
3077	3.25	8.443	A	0.9597
3072	3.255	0.2987	A	0.9597
1612	6.205	0.4148	A	0.9691
1606	6.227	25.73	A	0.9691
1601	6.244	10	A	0.9691
1599	6.253	197.9	A	0.9691
1595	6.268	13.31	A	0.9691
1594	6.272	0.2869	A	0.9691
1592	6.281	33.45	A	0.9691
1591	6.284	30.65	A	0.9691
1583	6.315	11.16	A	0.9691
1582	6.319	23.75	A	0.9691
1580	6.328	17.86	A	0.9691
1579	6.335	348.7	A	0.9691
1572	6.359	661.9	A	0.9691
1562	6.401	94.97	A	0.9691
1556	6.428	27.73	A	0.9691
1545	6.475	1.347	A	0.9691
1543	6.482	13.37	A	0.9691
1537	6.507	23.59	A	0.9691
1526	6.553	58.7	A	0.9691
1516	6.597	2.808	A	0.9691
1514	6.605	11.12	A	0.9691
1507	6.635	15.47	A	0.9691
1501	6.662	0.2791	A	0.9691
1486	6.729	1.536	A	0.9691
1485	6.735	2.782	A	0.9691
1479	6.762	41.06	A	0.9691
1471	6.798	3.792	A	0.9691
1463	6.833	32.98	A	0.9691
1459	6.856	14.98	A	0.9691
1453	6.882	9.822	A	0.9691
1448	6.904	64.13	A	0.9691
1447	6.913	0.4315	A	0.9691
1435	6.967	88.55	A	0.9691
1427	7.006	22.98	A	0.9691
1421	7.036	1.574	A	0.9691
1417	7.056	12.74	A	0.9691
1413	7.075	13.79	A	0.9691
1407	7.108	9.814	A	0.9691
1405	7.119	7.581	A	0.9691
1400	7.142	2.697	A	0.9691
1392	7.183	20.62	A	0.9691
1389	7.199	22.88	A	0.9691
1377	7.262	40.09	A	0.9691
1371	7.291	1.066	A	0.9691
1370	7.299	2.173	A	0.9691
1362	7.342	9.129	A	0.9691
1355	7.382	44.5	A	0.9691
1352	7.394	14.65	A	0.9691
1351	7.4	10.89	A	0.9691
1344	7.439	28.76	A	0.9691
1341	7.455	26.96	A	0.9691
1339	7.468	19.17	A	0.9691
1338	7.473	19.77	A	0.9691
1332	7.507	144.9	A	0.9691
1331	7.513	119.4	A	0.9691
1327	7.533	3.995	A	0.9691
1326	7.543	107.2	A	0.9691
1317	7.592	72.73	A	0.9691
1311	7.63	7.147	A	0.9691
1309	7.638	120.6	A	0.9691
1307	7.65	108.1	A	0.9691
1299	7.697	222.8	A	0.9691
1293	7.733	149.2	A	0.9691
1284	7.79	269.4	A	0.9691
1274	7.852	273.8	A	0.9691
1272	7.861	66.12	A	0.9691
1266	7.899	44.35	A	0.9691
1259	7.941	13.64	A	0.9691
1252	7.988	209.9	A	0.9691
1245	8.035	147.5	A	0.9691
1238	8.075	40.53	A	0.9691
1233	8.107	86.48	A	0.9691
1224	8.168	46.27	A	0.9691
1218	8.209	23.57	A	0.9691
1213	8.247	97.39	A	0.9691
1209	8.269	26.94	A	0.9691
1196	8.364	17.46	A	0.9691
1189	8.409	4.729	A	0.9691
1181	8.468	6.361	A	0.9691
1176	8.503	6.182	A	0.9691
1172	8.53	9.559	A	0.9691
1167	8.573	1.52	A	0.9691
1152	8.677	6.653	A	0.9691
1145	8.735	6.866	A	0.9691
1138	8.785	2.967	A	0.9691
1134	8.818	12.68	A	0.9691
1125	8.886	4.541	A	0.9691
1122	8.916	273.5	A	0.9691
1104	9.058	9.78	A	0.9691
1100	9.089	4.547	A	0.9691
1098	9.106	0.7225	A	0.9691
1088	9.189	28.65	A	0.9691
1084	9.225	6.635	A	0.9691
1079	9.272	32.66	A	0.9691
1078	9.275	460.5	A	0.9794
1072	9.327	7.788	A	0.9794
1061	9.426	20.96	A	0.9794
1056	9.474	295.5	A	0.9794
1005	9.952	10.59	A	0.9794
1002	9.985	6.198	A	0.9794
986	10.14	24.43	A	0.9794
982.4	10.18	32.18	A	0.9794
973.2	10.28	0.0271	A	0.9794
966.5	10.35	0.1347	A	0.9794
965.5	10.36	0.2842	A	0.9794
960.2	10.41	0.0417	A	0.9794
958.1	10.44	0.0053	A	0.9794
955	10.47	0.0934	A	0.9794
943.7	10.6	27.75	A	0.9794
935.7	10.69	0.4604	A	0.9794
927.4	10.78	0.0412	A	0.9794
927.2	10.78	0.9796	A	0.9794
919.8	10.87	0.3307	A	0.9794
894.7	11.18	0.2383	A	0.9794
891.5	11.22	14.2	A	0.9794
888.2	11.26	0.5052	A	0.9794
884.7	11.3	110.6	A	0.9794
884.1	11.31	3.767	A	0.9794
876.2	11.41	0.8221	A	0.9794
873.4	11.45	0.2486	A	0.9794
871.5	11.47	0.11	A	0.9794
856.6	11.67	11.31	A	0.9794
854	11.71	2.848	A	0.9794
844.2	11.85	19.5	A	0.9794
831.8	12.02	1.38	A	0.9794
828.7	12.07	9.947	A	0.9794
821.8	12.17	2.164	A	0.9794
816.2	12.25	17.09	A	0.9794
811.1	12.33	6.46	A	0.9794
810.8	12.33	0.4484	A	0.9794
806.5	12.4	17.38	A	0.9794
801.8	12.47	2.3	A	0.9794
791.4	12.64	0.8772	A	0.9794
784.5	12.75	26.1	A	0.9794
781.3	12.8	141.3	A	0.9794
780.5	12.81	14.9	A	0.9794
758.2	13.19	0.8178	A	0.9794
756.3	13.22	49.31	A	0.9794
748.3	13.36	1.377	A	0.9794
744.3	13.43	0.2232	A	0.9794
729.8	13.7	4.917	A	0.9794
726.2	13.77	5.994	A	0.9794
720.8	13.87	6.097	A	0.9794
718.8	13.91	0.3035	A	0.9794
713.2	14.02	5.019	A	0.9794
712	14.04	0.2291	A	0.9794
709.8	14.09	0.1736	A	0.9794
707.9	14.13	4.681	A	0.9794
705.1	14.18	0.0968	A	0.9794
700.8	14.27	3.411	A	0.9794
695.6	14.38	2.415	A	0.9794
681.2	14.68	7.312	A	0.9794
679.1	14.73	1.577	A	0.9794
673.4	14.85	0.7712	A	0.9794
663	15.08	3.164	A	0.9794
656	15.24	0.0893	A	0.9794
650.6	15.37	15.12	A	0.9794
641.2	15.6	3.217	A	0.9794
639.7	15.63	30.21	A	0.9794
637.3	15.69	5.751	A	0.9794
635.6	15.73	0.0743	A	0.9794
626.1	15.97	0.1089	A	0.9794
615	16.26	3.639	A	0.9794
611.8	16.34	4.102	A	0.9794
611.3	16.36	0.8316	A	0.9794
608.9	16.42	18.27	A	0.9794
608	16.45	0.2596	A	0.9794
599.5	16.68	0.3149	A	0.9794
591.7	16.9	0.2268	A	0.9794
588.7	16.99	0.5912	A	0.9794
585.8	17.07	0.5595	A	0.9794
576.2	17.36	5.017	A	0.9794
571.4	17.5	0.4684	A	0.9794
570.2	17.54	1.857	A	0.9794
569.4	17.56	0.0164	A	0.9794
562.1	17.79	0.282	A	0.9794
561	17.83	0.1192	A	0.9794
553	18.08	1.161	A	0.9794
544.1	18.38	0.0558	A	0.9794
537.5	18.6	0.1758	A	0.9794
533.8	18.73	14.17	A	0.9794
527.5	18.96	2.387	A	0.9794
524.9	19.05	1.364	A	0.9794
523.3	19.11	3.297	A	0.9794
511.3	19.56	1.123	A	0.9794
499.6	20.02	2.6	A	0.9794
489.5	20.43	8.011	A	0.9794
487.3	20.52	0.6287	A	0.9794
485.5	20.6	0.9741	A	0.9794
474	21.1	0.7668	A	0.9794
468.6	21.34	0.4003	A	0.9794
465.4	21.49	0.5685	A	0.9794
458.4	21.82	0.1686	A	0.9794
454.6	22	2.998	A	0.9794
453.2	22.07	1.003	A	0.9794
446.6	22.39	16.44	A	0.9794
442.7	22.59	0.2549	A	0.9794
415.8	24.05	0.1821	A	0.9794
398.2	25.11	0.1214	A	0.9794
395.2	25.31	0.4839	A	0.9794
386.9	25.84	0.1017	A	0.9794
382.1	26.17	0.1621	A	0.9794
375.9	26.6	1.423	A	0.9794
369.1	27.09	0.3246	A	0.9794
356.9	28.02	2.247	A	0.9794
341.2	29.31	0.6015	A	0.9794
338.6	29.53	0.099	A	0.9794
333.6	29.97	0.3366	A	0.9794
331.4	30.18	1.915	A	0.9794
317.2	31.52	8.775	A	0.9794
305.3	32.76	0.1624	A	0.9794
297.4	33.62	1.399	A	0.9794
295.2	33.87	0.26	A	0.9794
287.2	34.82	1.082	A	0.9794
277.2	36.07	0.1156	A	0.9794
271.4	36.84	0.0973	A	0.9794
261.8	38.2	0.044	A	0.9794
256.5	38.99	2.05	A	0.9794
221.7	45.1	1.46	A	0.9794
212.5	47.06	0.3486	A	0.9794
207.4	48.22	5.711	A	0.9794
196.2	50.96	8.57	A	0.9794
189.9	52.65	12.55	A	0.9794
186.7	53.55	23.6	A	0.9794
166.4	60.09	0.6269	A	0.9794
147.3	67.89	0.4402	A	0.9794
134.1	74.59	0.3381	A	0.9794
122.6	81.55	0.0913	A	0.9794
118.9	84.1	0.2494	A	0.9794
111.5	89.72	0.185	A	0.9794
108.9	91.79	0.0485	A	0.9794
101.5	98.47	0.1106	A	0.9794
89.75	111.4	0.2998	A	0.9794
68.92	145.1	1.048	A	0.9794
48.63	205.6	1.364	A	0.9794
29.49	339.1	0.0159	A	0.9794
26.99	370.5	0.1448	A	0.9794
14.33	697.8	0.0078	A	0.9794
8.544	1170	0.0008	A	0.9794
6.504	1538	0.0012	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