NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3140	3.184	3.641	A	0.9597
3136	3.188	25.43	A	0.9597
3135	3.189	20.58	A	0.9597
3121	3.204	21.71	A	0.9597
3115	3.21	44.48	A	0.9597
3113	3.213	28.75	A	0.9597
3110	3.216	32.44	A	0.9597
3108	3.217	47.62	A	0.9597
3107	3.218	2.454	A	0.9597
3098	3.228	3.009	A	0.9597
3096	3.23	0.1131	A	0.9597
3095	3.23	4.424	A	0.9597
3093	3.233	17.26	A	0.9597
3092	3.234	38.53	A	0.9597
3092	3.235	9.733	A	0.9597
3090	3.236	6.274	A	0.9597
3090	3.237	4.92	A	0.9597
3088	3.238	4.849	A	0.9597
3084	3.243	7.035	A	0.9597
3083	3.243	6.673	A	0.9597
3074	3.253	35.99	A	0.9597
3073	3.254	19.14	A	0.9597
3073	3.254	50.82	A	0.9597
3072	3.255	39.09	A	0.9597
3063	3.265	18.81	A	0.9597
3063	3.265	21.74	A	0.9597
3059	3.269	1.204	A	0.9597
3059	3.269	0.2777	A	0.9597
3059	3.269	1.131	A	0.9597
3058	3.27	0.5639	A	0.9597
1620	6.171	0.1407	A	0.9691
1616	6.187	0.0174	A	0.9691
1615	6.191	0.4195	A	0.9691
1612	6.202	1.077	A	0.9691
1610	6.213	2.594	A	0.9691
1606	6.228	0.3233	A	0.9691
1605	6.232	8.628	A	0.9691
1603	6.239	3.48	A	0.9691
1600	6.25	11.74	A	0.9691
1599	6.255	5.972	A	0.9691
1589	6.293	0.037	A	0.9691
1585	6.308	0.9057	A	0.9691
1584	6.315	0.0164	A	0.9691
1578	6.337	0.1842	A	0.9691
1576	6.344	0.6001	A	0.9691
1573	6.358	0.263	A	0.9691
1558	6.42	1.35	A	0.9691
1548	6.459	1.312	A	0.9691
1542	6.485	13.54	A	0.9691
1524	6.56	10.44	A	0.9691
1507	6.637	42.54	A	0.9691
1503	6.655	33.83	A	0.9691
1499	6.673	3.885	A	0.9691
1495	6.689	7.541	A	0.9691
1491	6.708	10.46	A	0.9691
1477	6.769	0.5582	A	0.9691
1473	6.79	0.29	A	0.9691
1470	6.804	4.034	A	0.9691
1456	6.87	2.754	A	0.9691
1454	6.879	2.026	A	0.9691
1449	6.903	3.6	A	0.9691
1446	6.918	5.755	A	0.9691
1442	6.932	9.062	A	0.9691
1434	6.976	81.02	A	0.9691
1426	7.015	70.51	A	0.9691
1410	7.091	4.651	A	0.9691
1401	7.139	23.12	A	0.9691
1400	7.145	22.45	A	0.9691
1386	7.217	1.305	A	0.9691
1356	7.372	0.6599	A	0.9691
1353	7.391	11.3	A	0.9691
1348	7.418	1.297	A	0.9691
1346	7.431	1.817	A	0.9691
1341	7.459	1.305	A	0.9691
1340	7.461	3.629	A	0.9691
1334	7.496	0.7883	A	0.9691
1333	7.502	0.8203	A	0.9691
1330	7.516	3.7	A	0.9691
1327	7.536	0.6113	A	0.9691
1322	7.562	1.961	A	0.9691
1321	7.572	1.856	A	0.9691
1316	7.602	1.652	A	0.9691
1313	7.616	0.5246	A	0.9691
1307	7.653	4.174	A	0.9691
1302	7.679	0.5288	A	0.9691
1301	7.688	0.2022	A	0.9691
1296	7.713	2.948	A	0.9691
1285	7.783	0.207	A	0.9691
1277	7.83	11.18	A	0.9691
1273	7.858	1.829	A	0.9691
1264	7.914	2.698	A	0.9691
1261	7.929	2.211	A	0.9691
1252	7.99	6.627	A	0.9691
1248	8.016	2.24	A	0.9691
1245	8.035	0.1398	A	0.9691
1239	8.07	0.1161	A	0.9691
1233	8.112	1.568	A	0.9691
1227	8.153	1.653	A	0.9691
1221	8.189	4.856	A	0.9691
1217	8.216	0.1445	A	0.9691
1213	8.246	0.0932	A	0.9691
1205	8.296	0.9276	A	0.9691
1192	8.388	0.9236	A	0.9691
1176	8.504	2.586	A	0.9691
1175	8.509	2.263	A	0.9691
1172	8.529	1.622	A	0.9691
1166	8.577	0.2126	A	0.9691
1166	8.578	0.1656	A	0.9691
1162	8.604	0.1131	A	0.9691
1139	8.777	0.2819	A	0.9691
1130	8.848	0.036	A	0.9691
1119	8.933	0.0134	A	0.9691
1116	8.96	0.5467	A	0.9691
1113	8.988	4.756	A	0.9691
1107	9.031	0.3058	A	0.9691
1104	9.057	3.025	A	0.9691
1084	9.221	0.1559	A	0.9691
1083	9.234	0.3901	A	0.9794
1075	9.302	4.565	A	0.9794
1071	9.336	2.879	A	0.9794
1070	9.347	3.183	A	0.9794
1063	9.404	3.381	A	0.9794
1061	9.428	1.54	A	0.9794
1053	9.499	0.7563	A	0.9794
1035	9.666	3.005	A	0.9794
1007	9.927	0.0262	A	0.9794
1007	9.934	2.086	A	0.9794
1002	9.978	0.9832	A	0.9794
997.5	10.03	0.0129	A	0.9794
991.8	10.08	0.6206	A	0.9794
958.9	10.43	0.0003	A	0.9794
957.6	10.44	0.0077	A	0.9794
955	10.47	0.0068	A	0.9794
952.8	10.5	0.001	A	0.9794
940.8	10.63	0.0078	A	0.9794
939.9	10.64	0.4179	A	0.9794
932.4	10.72	0.525	A	0.9794
920.1	10.87	2.45	A	0.9794
919.8	10.87	0.1012	A	0.9794
913.9	10.94	0.4678	A	0.9794
907.7	11.02	0.4026	A	0.9794
905.9	11.04	0.0369	A	0.9794
898.1	11.13	0.0369	A	0.9794
879	11.38	4.177	A	0.9794
869.6	11.5	0.2802	A	0.9794
867.8	11.52	0.1503	A	0.9794
863.4	11.58	1.418	A	0.9794
854.1	11.71	1.602	A	0.9794
852.8	11.73	1.582	A	0.9794
850	11.77	2.127	A	0.9794
847.8	11.8	0.2433	A	0.9794
845.6	11.83	0.1241	A	0.9794
841.8	11.88	3.838	A	0.9794
835.5	11.97	0.9572	A	0.9794
833	12.01	1.202	A	0.9794
813.1	12.3	51.51	A	0.9794
806.6	12.4	0.9469	A	0.9794
802.5	12.46	0.9071	A	0.9794
801.3	12.48	0.2582	A	0.9794
795.7	12.57	0.8035	A	0.9794
787.7	12.69	62.1	A	0.9794
786.4	12.72	3.684	A	0.9794
781.8	12.79	0.7257	A	0.9794
772.3	12.95	0.5242	A	0.9794
761.1	13.14	3.418	A	0.9794
757.5	13.2	39.32	A	0.9794
756.6	13.22	8.198	A	0.9794
754.7	13.25	16.32	A	0.9794
753	13.28	51.89	A	0.9794
752.4	13.29	40.56	A	0.9794
746.4	13.4	24.13	A	0.9794
743.6	13.45	2.266	A	0.9794
736.3	13.58	0.2241	A	0.9794
733.7	13.63	1.22	A	0.9794
727.5	13.75	2.046	A	0.9794
721.4	13.86	0.9826	A	0.9794
715.9	13.97	10.78	A	0.9794
714	14	1.815	A	0.9794
712.9	14.03	0.0425	A	0.9794
704.5	14.19	3.211	A	0.9794
701.4	14.26	1.298	A	0.9794
697.4	14.34	3.135	A	0.9794
688.8	14.52	0.0932	A	0.9794
681.2	14.68	0.9008	A	0.9794
675.5	14.8	2.11	A	0.9794
666.3	15.01	0.8322	A	0.9794
661.9	15.11	0.858	A	0.9794
656	15.24	1.595	A	0.9794
641.5	15.59	0.3774	A	0.9794
634.7	15.76	0.2694	A	0.9794
629.9	15.88	1.418	A	0.9794
628.4	15.91	5.29	A	0.9794
623.8	16.03	2.698	A	0.9794
620.2	16.12	6.982	A	0.9794
614	16.29	0.7306	A	0.9794
613.8	16.29	0.8193	A	0.9794
607.2	16.47	1.343	A	0.9794
596	16.78	2.214	A	0.9794
575.7	17.37	0.3537	A	0.9794
566	17.67	2.586	A	0.9794
563.2	17.76	1.361	A	0.9794
555.3	18.01	0.1305	A	0.9794
554.9	18.02	0.0296	A	0.9794
546	18.32	3.377	A	0.9794
540.7	18.5	0.7944	A	0.9794
534.1	18.72	0.6447	A	0.9794
519.1	19.26	7.946	A	0.9794
518	19.31	0.094	A	0.9794
516.4	19.36	1.98	A	0.9794
494.2	20.23	12.12	A	0.9794
490	20.41	0.7235	A	0.9794
486.1	20.57	1.368	A	0.9794
475.9	21.01	0.9583	A	0.9794
468.4	21.35	3.264	A	0.9794
464.9	21.51	0.8103	A	0.9794
448.1	22.32	0.1114	A	0.9794
445.6	22.44	0.3911	A	0.9794
441.4	22.65	0.7866	A	0.9794
433.1	23.09	2.106	A	0.9794
430.2	23.24	1.823	A	0.9794
421.6	23.72	0.8888	A	0.9794
419.6	23.83	0.3165	A	0.9794
415.1	24.09	0.0528	A	0.9794
410.4	24.36	0.8363	A	0.9794
404.9	24.7	0.9826	A	0.9794
402.4	24.85	0.0547	A	0.9794
398.4	25.1	0.9292	A	0.9794
357.8	27.95	0.2603	A	0.9794
339.5	29.46	0.2024	A	0.9794
338.7	29.53	0.2171	A	0.9794
322.7	30.98	0.2326	A	0.9794
318.7	31.38	0.2786	A	0.9794
310.4	32.22	0.0223	A	0.9794
306.4	32.63	0.0163	A	0.9794
292	34.24	0.0734	A	0.9794
288.4	34.68	0.0697	A	0.9794
274	36.5	0.03	A	0.9794
270.7	36.94	0.1431	A	0.9794
249.5	40.07	0.3449	A	0.9794
232.5	43.01	0.4199	A	0.9794
228.8	43.71	0.0863	A	0.9794
198.4	50.39	0.0499	A	0.9794
194	51.55	0.0292	A	0.9794
165.3	60.51	0.0372	A	0.9794
156.1	64.06	0.0478	A	0.9794
150.6	66.41	0.0798	A	0.9794
140.1	71.39	0.3501	A	0.9794
138.9	72	0.1099	A	0.9794
124.8	80.13	1.22	A	0.9794
110.8	90.27	0.5531	A	0.9794
105.6	94.67	0.5646	A	0.9794
99.87	100.1	0.1113	A	0.9794
93.65	106.8	0.0883	A	0.9794
70.17	142.5	0.003	A	0.9794
70.05	142.8	0.0375	A	0.9794
58.58	170.7	0.4749	A	0.9794
49.16	203.4	0.0739	A	0.9794
35.59	281	0.0152	A	0.9794
33.45	299	0.0007	A	0.9794
28.57	350	0.094	A	0.9794
20.39	490.5	0.0195	A	0.9794
9.084	1101	0.0018	A	0.9794
5.921	1689	0.0014	A	0.9794
4.952	2019	0.0016	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