NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3136	3.188	11.11	A	0.9597
3107	3.219	89.46	A	0.9597
3104	3.222	114.8	A	0.9597
3101	3.224	79.35	A	0.9597
3100	3.226	8.726	A	0.9597
3098	3.228	60.22	A	0.9597
3098	3.228	29.72	A	0.9597
3095	3.231	40.09	A	0.9597
3091	3.235	6.47	A	0.9597
3086	3.24	25.51	A	0.9597
3085	3.241	0.2744	A	0.9597
3083	3.244	6.982	A	0.9597
3081	3.246	0.6981	A	0.9597
3078	3.248	1.218	A	0.9597
3077	3.25	1.174	A	0.9597
3071	3.256	0.452	A	0.9597
3070	3.258	3.819	A	0.9597
3060	3.268	95.72	A	0.9597
3048	3.28	41.15	A	0.9597
3048	3.281	57.39	A	0.9597
3045	3.284	53.03	A	0.9597
3044	3.285	83.33	A	0.9597
3044	3.285	25.62	A	0.9597
3042	3.288	96.55	A	0.9597
1609	6.214	0.9608	A	0.9691
1606	6.228	8.509	A	0.9691
1597	6.263	20.63	A	0.9691
1595	6.27	112.7	A	0.9691
1591	6.284	23.08	A	0.9691
1588	6.297	146.8	A	0.9691
1586	6.306	11.29	A	0.9691
1584	6.312	115.1	A	0.9691
1579	6.335	64.99	A	0.9691
1577	6.34	20.14	A	0.9691
1577	6.343	22.38	A	0.9691
1576	6.347	28.75	A	0.9691
1559	6.416	109.4	A	0.9691
1553	6.437	442.3	A	0.9691
1546	6.469	1344	A	0.9691
1538	6.502	3.915	A	0.9691
1535	6.517	93.14	A	0.9691
1531	6.532	47.05	A	0.9691
1519	6.582	4.356	A	0.9691
1511	6.619	6.219	A	0.9691
1506	6.641	53.55	A	0.9691
1501	6.664	76.3	A	0.9691
1495	6.687	26.02	A	0.9691
1482	6.746	5.174	A	0.9691
1477	6.772	24.87	A	0.9691
1474	6.784	13.49	A	0.9691
1463	6.837	72.63	A	0.9691
1456	6.87	89.68	A	0.9691
1454	6.876	3.21	A	0.9691
1443	6.93	39.42	A	0.9691
1440	6.944	31.05	A	0.9691
1435	6.968	112.2	A	0.9691
1427	7.005	242	A	0.9691
1417	7.058	7.026	A	0.9691
1411	7.085	38.55	A	0.9691
1410	7.092	6.523	A	0.9691
1408	7.101	26.43	A	0.9691
1395	7.167	16.91	A	0.9691
1395	7.169	4.81	A	0.9691
1390	7.192	1.2	A	0.9691
1386	7.214	0.3594	A	0.9691
1374	7.278	38.19	A	0.9691
1367	7.316	54.79	A	0.9691
1363	7.339	15.03	A	0.9691
1359	7.36	32.13	A	0.9691
1352	7.398	40.19	A	0.9691
1347	7.424	42.17	A	0.9691
1343	7.444	1.362	A	0.9691
1342	7.45	41.92	A	0.9691
1334	7.496	1.732	A	0.9691
1333	7.503	10.2	A	0.9691
1330	7.52	26.86	A	0.9691
1327	7.539	60.68	A	0.9691
1322	7.563	131.1	A	0.9691
1321	7.572	47.92	A	0.9691
1319	7.58	142.3	A	0.9691
1316	7.598	103.9	A	0.9691
1308	7.646	66.29	A	0.9691
1303	7.674	187.6	A	0.9691
1298	7.705	216.1	A	0.9691
1292	7.737	104.7	A	0.9691
1291	7.749	150.1	A	0.9691
1286	7.774	231.5	A	0.9691
1269	7.88	252.5	A	0.9691
1265	7.908	56.9	A	0.9691
1261	7.933	186.6	A	0.9691
1257	7.956	405.9	A	0.9691
1251	7.992	30.99	A	0.9691
1242	8.051	691.5	A	0.9691
1231	8.121	141.1	A	0.9691
1229	8.134	47.35	A	0.9691
1220	8.199	588.8	A	0.9691
1214	8.238	106.9	A	0.9691
1210	8.266	111.7	A	0.9691
1204	8.308	34.66	A	0.9691
1199	8.34	64.6	A	0.9691
1188	8.421	17.76	A	0.9691
1182	8.459	6.878	A	0.9691
1173	8.529	2.969	A	0.9691
1166	8.574	28.93	A	0.9691
1161	8.61	1.309	A	0.9691
1157	8.644	2.095	A	0.9691
1145	8.733	15.77	A	0.9691
1134	8.815	6.848	A	0.9691
1132	8.836	24.94	A	0.9691
1129	8.855	20.64	A	0.9691
1119	8.936	26.24	A	0.9691
1103	9.069	173.6	A	0.9691
1097	9.117	1.709	A	0.9691
1094	9.144	13.36	A	0.9691
1091	9.167	117.2	A	0.9691
1090	9.178	28.27	A	0.9691
1085	9.216	10.65	A	0.9794
1079	9.268	43.83	A	0.9691
1070	9.349	1208	A	0.9794
1066	9.385	786.1	A	0.9794
1062	9.416	31.8	A	0.9794
1055	9.475	663.7	A	0.9794
1002	9.985	42.8	A	0.9794
997.8	10.02	8.236	A	0.9794
985	10.15	11.34	A	0.9794
980.6	10.2	27.32	A	0.9794
943.4	10.6	64.95	A	0.9794
936	10.68	0.0101	A	0.9794
927	10.79	3.75	A	0.9794
919.5	10.88	0.4388	A	0.9794
917	10.91	2.352	A	0.9794
914.9	10.93	0.8884	A	0.9794
909.1	11	0.6053	A	0.9794
905.7	11.04	0.5714	A	0.9794
900.8	11.1	1.711	A	0.9794
889.4	11.24	28.98	A	0.9794
882.6	11.33	353.8	A	0.9794
876.4	11.41	2.323	A	0.9794
874.6	11.43	16.98	A	0.9794
872.9	11.46	0.6785	A	0.9794
861.3	11.61	1.01	A	0.9794
857.2	11.67	1.916	A	0.9794
852.1	11.74	2.097	A	0.9794
841.6	11.88	80.98	A	0.9794
839.2	11.92	1.515	A	0.9794
833.7	11.99	0.5898	A	0.9794
830	12.05	0.8056	A	0.9794
828.7	12.07	3.179	A	0.9794
822.3	12.16	8.822	A	0.9794
810.5	12.34	13.71	A	0.9794
809.7	12.35	21.07	A	0.9794
795.9	12.56	3.557	A	0.9794
790.5	12.65	3.457	A	0.9794
783.8	12.76	4.464	A	0.9794
781.9	12.79	23.22	A	0.9794
776	12.89	39.31	A	0.9794
773.7	12.92	6.311	A	0.9794
770.3	12.98	0.0632	A	0.9794
765.9	13.06	27.99	A	0.9794
762.9	13.11	146.6	A	0.9794
758.4	13.19	8.429	A	0.9794
749.1	13.35	0.7607	A	0.9794
745.3	13.42	36.64	A	0.9794
735.4	13.6	2.037	A	0.9794
723.4	13.82	5.242	A	0.9794
720.2	13.89	12.8	A	0.9794
719.2	13.9	2.347	A	0.9794
718.7	13.91	13.82	A	0.9794
713	14.03	4.418	A	0.9794
711.1	14.06	7.816	A	0.9794
708.1	14.12	3.604	A	0.9794
705.1	14.18	1.247	A	0.9794
704.6	14.19	6.522	A	0.9794
699.2	14.3	0.1845	A	0.9794
695.2	14.39	1.446	A	0.9794
681.2	14.68	1.317	A	0.9794
680.7	14.69	12.65	A	0.9794
675.5	14.8	1.246	A	0.9794
663	15.08	1.517	A	0.9794
655	15.27	0.0444	A	0.9794
650.2	15.38	54.49	A	0.9794
644.9	15.51	4.748	A	0.9794
641.6	15.59	2.014	A	0.9794
636.6	15.71	0.4993	A	0.9794
631.4	15.84	1.734	A	0.9794
621.6	16.09	0.1647	A	0.9794
617.2	16.2	3.873	A	0.9794
615.2	16.26	9.381	A	0.9794
612.3	16.33	6.687	A	0.9794
611.3	16.36	0.4467	A	0.9794
607.8	16.45	19.83	A	0.9794
600.2	16.66	0.3263	A	0.9794
596.1	16.78	1.212	A	0.9794
592.5	16.88	0.1044	A	0.9794
588.9	16.98	1.272	A	0.9794
585.7	17.07	0.8569	A	0.9794
577	17.33	6.805	A	0.9794
571.7	17.49	0.9129	A	0.9794
571.3	17.5	0.1386	A	0.9794
565.2	17.69	13.86	A	0.9794
560.3	17.85	35.22	A	0.9794
555.2	18.01	15.83	A	0.9794
547.6	18.26	0.8519	A	0.9794
539.9	18.52	0.2541	A	0.9794
537.6	18.6	0.302	A	0.9794
534.7	18.7	5.264	A	0.9794
532.6	18.77	0.1601	A	0.9794
530.7	18.84	2.072	A	0.9794
524.4	19.07	1.125	A	0.9794
510.9	19.57	1.826	A	0.9794
499.6	20.02	2.11	A	0.9794
491.7	20.34	38.15	A	0.9794
489.6	20.43	2.004	A	0.9794
487.7	20.51	2.308	A	0.9794
482.7	20.72	1.06	A	0.9794
479.2	20.87	0.5036	A	0.9794
467.8	21.38	0.9966	A	0.9794
463.9	21.56	8.391	A	0.9794
458.6	21.81	1.163	A	0.9794
452.7	22.09	0.5359	A	0.9794
446.4	22.4	11.61	A	0.9794
413.1	24.21	0.0871	A	0.9794
396.8	25.2	5.986	A	0.9794
395.8	25.26	0.9855	A	0.9794
388.1	25.77	0.0475	A	0.9794
379.2	26.37	0.1705	A	0.9794
376.2	26.58	3.809	A	0.9794
366.2	27.31	0.7296	A	0.9794
357.1	28	10.95	A	0.9794
342	29.24	0.4386	A	0.9794
339.4	29.47	0.3712	A	0.9794
335.6	29.8	1.857	A	0.9794
331	30.21	1.599	A	0.9794
319.9	31.26	14.46	A	0.9794
306.3	32.64	0.7921	A	0.9794
297.3	33.63	1.612	A	0.9794
295.2	33.88	2.39	A	0.9794
285.9	34.97	0.3579	A	0.9794
280.1	35.71	0.5066	A	0.9794
268.9	37.18	0.1653	A	0.9794
262.8	38.05	0.5588	A	0.9794
255.1	39.2	8.729	A	0.9794
219	45.67	0.6405	A	0.9794
214	46.74	1.689	A	0.9794
202.7	49.34	28.94	A	0.9794
197	50.77	19.77	A	0.9794
194.9	51.3	2.587	A	0.9794
192.3	51.99	3.802	A	0.9794
164.6	60.74	2.085	A	0.9794
144.6	69.17	1.444	A	0.9794
138.4	72.24	1.805	A	0.9794
127.3	78.57	0.9368	A	0.9794
120.1	83.26	0.0531	A	0.9794
115.7	86.46	0.3763	A	0.9794
111.8	89.46	0.1397	A	0.9794
100.3	99.67	0.084	A	0.9794
86.96	115	0.2097	A	0.9794
66.75	149.8	0.3252	A	0.9794
49.72	201.1	0.2722	A	0.9794
31.68	315.7	0.0249	A	0.9794
26.43	378.3	0.0528	A	0.9794
22.82	438.2	0.0492	A	0.9794
12.78	782.4	0.0227	A	0.9794
5.777	1731	0.0009	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