NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3088	3.239	19.98	A₁	0.9597
3070	3.257	4.663	B₂	0.9597
3069	3.259	0.8039	A₁	0.9597
3068	3.259	91.08	A₁	0.9597
3068	3.259	235.5	B₂	0.9597
3067	3.26	84.66	A₁	0.9597
3067	3.261	2.592	B₂	0.9597
3066	3.262	0.4139	A₁	0.9597
3065	3.262	1.71	B₂	0.9597
3053	3.276	5.379	B₂	0.9597
3052	3.276	38.19	A₁	0.9597
3051	3.278	1.764	B₂	0.9597
3051	3.278	13.42	A₁	0.9597
3050	3.279	1.18	B₂	0.9597
3049	3.279	1.222	A₁	0.9597
3049	3.28	9.338	B₂	0.9597
3049	3.28	0.3742	A₁	0.9597
3048	3.28	0.1541	B₂	0.9597
3047	3.281	0.9831	A₁	0.9597
3047	3.282	2.33	B₂	0.9597
1631	6.132	4.685	A₁	0.9691
1624	6.158	5.883	B₂	0.9691
1619	6.176	6.557	A₁	0.9691
1616	6.188	4.977	B₂	0.9691
1611	6.206	25.7	B₂	0.9691
1611	6.208	4.625	A₁	0.9691
1602	6.243	0.8686	B₂	0.9691
1601	6.246	2.855	A₁	0.9691
1591	6.286	2.605	A₁	0.9691
1590	6.291	1.017	B₂	0.9691
1579	6.332	6.995	B₂	0.9691
1568	6.376	0.0008	A₁	0.9691
1554	6.434	0.7344	A₁	0.9691
1548	6.458	1.309	B₂	0.9691
1526	6.553	0.3175	B₂	0.9691
1524	6.563	0.4914	A₁	0.9691
1513	6.611	5.306	A₁	0.9691
1512	6.613	0.2242	B₂	0.9691
1507	6.637	3.562	A₁	0.9691
1489	6.714	11.43	B₂	0.9691
1476	6.777	0.014	A₁	0.9691
1473	6.789	1.872	B₂	0.9691
1470	6.802	2.093	A₁	0.9691
1458	6.859	0.0019	B₂	0.9691
1456	6.87	0.0096	B₂	0.9691
1454	6.876	0.2675	A₁	0.9691
1445	6.923	16.16	B₂	0.9691
1441	6.94	0.4858	A₁	0.9691
1435	6.967	0.2224	B₂	0.9691
1430	6.991	0.6657	A₁	0.9691
1422	7.031	0.7082	A₁	0.9691
1414	7.072	1.09	B₂	0.9691
1410	7.092	3.99	B₂	0.9691
1408	7.101	1.027	A₁	0.9691
1406	7.111	10.09	B₂	0.9691
1400	7.143	0.4362	A₁	0.9691
1395	7.167	0.204	A₁	0.9691
1393	7.177	2.115	B₂	0.9691
1385	7.22	1.853	B₂	0.9691
1382	7.238	0.1425	B₂	0.9691
1379	7.253	0.0002	A₁	0.9691
1375	7.274	0.2633	A₁	0.9691
1369	7.303	0.2394	A₁	0.9691
1365	7.327	11.2	B₂	0.9691
1359	7.356	1.413	A₁	0.9691
1354	7.387	5.536	B₂	0.9691
1348	7.42	0.7309	A₁	0.9691
1336	7.485	8.826	B₂	0.9691
1318	7.586	0.2814	A₁	0.9691
1317	7.595	5.507	B₂	0.9691
1312	7.622	6.723	A₁	0.9691
1309	7.641	0.0015	B₂	0.9691
1300	7.692	17.08	B₂	0.9691
1295	7.721	9.423	A₁	0.9691
1294	7.731	0.353	A₁	0.9691
1261	7.933	5.373	A₁	0.9691
1257	7.953	2.731	B₂	0.9691
1249	8.008	2.006	A₁	0.9691
1239	8.072	6.697	A₁	0.9691
1222	8.181	1.468	B₂	0.9691
1218	8.208	0.0704	A₁	0.9691
1216	8.224	0.0146	B₂	0.9691
1212	8.252	1.995	B₂	0.9691
1210	8.266	0.0122	A₁	0.9691
1205	8.299	0.3283	B₂	0.9691
1203	8.31	1.624	A₁	0.9691
1192	8.392	0.6809	A₁	0.9691
1190	8.403	0.4895	B₂	0.9691
1166	8.579	1.554	A₁	0.9691
1161	8.617	10.95	B₂	0.9691
1149	8.706	2.646	B₂	0.9691
1148	8.709	13.97	A₁	0.9691
1146	8.728	0.1112	B₂	0.9691
1141	8.767	1.25	A₁	0.9691
1136	8.802	0.3702	B₂	0.9691
1133	8.827	0.2739	A₁	0.9691
1105	9.053	0.0633	A₁	0.9691
1104	9.056	3.154	B₂	0.9691
1084	9.228	3.601	A₁	0.9691
1063	9.408	0.1644	B₂	0.9794
1051	9.515	2.244	B₂	0.9794
1038	9.632	0.069	A₁	0.9794
1014	9.863	1.542	A₁	0.9794
1010	9.906	0.8953	B₂	0.9794
965.5	10.36	0.0011	A₁	0.9794
957.2	10.45	0	A₂	0.9794
954.7	10.47	0.0234	B₁	0.9794
954.5	10.48	0	A₂	0.9794
948.7	10.54	0.0222	B₁	0.9794
948.4	10.54	0	A₂	0.9794
944.1	10.59	4.946	B₂	0.9794
933.1	10.72	0.0511	B₁	0.9794
932.9	10.72	0	A₂	0.9794
918.5	10.89	0.1176	A₁	0.9794
916.3	10.91	0.37	B₂	0.9794
894.1	11.18	1.426	A₁	0.9794
893.1	11.2	100.2	B₁	0.9794
887.5	11.27	0	A₂	0.9794
875	11.43	79.76	B₁	0.9794
866	11.55	0.8527	B₂	0.9794
860.3	11.62	9.44	B₁	0.9794
855.8	11.68	0	A₂	0.9794
846.4	11.81	0	A₂	0.9794
839.1	11.92	47.65	B₁	0.9794
828.7	12.07	0	A₂	0.9794
815.9	12.26	0.3824	B₂	0.9794
813.4	12.29	2.538	A₁	0.9794
809.3	12.36	1.022	B₁	0.9794
804.7	12.43	0	A₂	0.9794
793.9	12.6	3.402	B₂	0.9794
790.8	12.64	6.799	B₁	0.9794
784.6	12.75	1.714	B₂	0.9794
777.9	12.85	0	A₂	0.9794
777.4	12.86	1.129	B₁	0.9794
771.4	12.96	1.398	A₁	0.9794
767.6	13.03	0.0269	B₁	0.9794
767.3	13.03	0	A₂	0.9794
764.2	13.09	0.2705	B₂	0.9794
753.5	13.27	0.5424	A₁	0.9794
747.2	13.38	0.0043	B₁	0.9794
746.3	13.4	0.4211	A₁	0.9794
745.5	13.41	0	A₂	0.9794
735.8	13.59	0	A₂	0.9794
714.8	13.99	1.571	B₁	0.9794
712.3	14.04	2.008	B₂	0.9794
710.9	14.07	0	A₂	0.9794
699.8	14.29	1.827	A₁	0.9794
695.9	14.37	1.786	B₂	0.9794
689.4	14.51	0	A₂	0.9794
683.3	14.64	0.1161	B₁	0.9794
672.8	14.86	0	A₂	0.9794
670.4	14.92	0.0796	B₂	0.9794
662.5	15.09	0.2357	B₁	0.9794
645.3	15.5	0.0992	A₁	0.9794
631.9	15.83	0.016	B₂	0.9794
631.6	15.83	0.0836	A₁	0.9794
629.7	15.88	0	A₂	0.9794
629.7	15.88	0.0329	B₁	0.9794
614	16.29	0.1283	B₂	0.9794
610.9	16.37	0.0901	B₁	0.9794
607.3	16.47	0.1563	A₁	0.9794
604.4	16.55	0	A₂	0.9794
596.6	16.76	3.564	B₁	0.9794
592.7	16.87	0	A₂	0.9794
586.6	17.05	0.042	B₂	0.9794
582.9	17.16	0.823	A₁	0.9794
581.5	17.2	0	A₂	0.9794
577.4	17.32	16	B₁	0.9794
570.5	17.53	0	A₂	0.9794
569.3	17.57	1.797	B₁	0.9794
550.6	18.16	0	B₂	0.9794
540.7	18.49	4.085	B₁	0.9794
539.1	18.55	0	A₂	0.9794
534.7	18.7	1.712	A₁	0.9794
521.7	19.17	0.8992	A₁	0.9794
520.9	19.2	3.342	B₂	0.9794
520	19.23	0	A₂	0.9794
501.4	19.94	0.0378	A₁	0.9794
501.3	19.95	0.9077	B₂	0.9794
491	20.37	1.126	B₂	0.9794
488.3	20.48	0.0582	B₁	0.9794
481.5	20.77	0	A₂	0.9794
470.4	21.26	0.0004	B₁	0.9794
448	22.32	0.03	A₁	0.9794
430.8	23.21	0.2199	A₁	0.9794
429.6	23.28	0.013	B₂	0.9794
428.6	23.33	0	A₂	0.9794
416.6	24	7.207	B₂	0.9794
413.8	24.17	0.4912	A₁	0.9794
403.4	24.79	0.7064	B₂	0.9794
402	24.88	0	A₂	0.9794
386.8	25.86	0.0009	B₁	0.9794
381.4	26.22	1.787	A₁	0.9794
379.6	26.34	0	A₂	0.9794
374.7	26.69	0.0256	B₁	0.9794
347.7	28.76	0.064	B₂	0.9794
343.7	29.09	0	A₂	0.9794
329.3	30.37	0.6994	B₁	0.9794
316.2	31.62	0.4505	B₁	0.9794
312.7	31.98	0	A₂	0.9794
304	32.9	0.3241	A₁	0.9794
283.8	35.24	5.66	B₂	0.9794
277.5	36.04	1.103	B₁	0.9794
275.2	36.33	0	A₂	0.9794
272	36.77	0.3815	B₁	0.9794
240	41.68	0	A₂	0.9794
234.6	42.63	0.5233	B₂	0.9794
230.8	43.34	1.234	B₁	0.9794
217.5	45.98	0.7862	A₁	0.9794
216.9	46.11	0	A₂	0.9794
178.8	55.92	0	A₂	0.9794
170.3	58.7	0.007	B₁	0.9794
154.9	64.55	1.337	B₁	0.9794
132.4	75.55	0.5944	A₁	0.9794
118.1	84.7	0.3553	B₁	0.9794
117.8	84.86	0	A₂	0.9794
108.6	92.04	0	A₂	0.9794
97.39	102.7	1.21	B₁	0.9794
61.12	163.6	0	A₂	0.9794
57.12	175.1	0.7295	B₁	0.9794
25.18	397.2	0	A₂	0.9794
25.17	397.2	0.1402	B₁	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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