NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3102	3.223	21.93	A	0.9595
3102	3.224	9.139	B	0.9595
3084	3.242	6.277	A	0.9595
3084	3.242	78.77	B	0.9595
3084	3.243	55.71	A	0.9595
3083	3.243	7.801	B	0.9595
3074	3.253	7.45	A	0.9595
3074	3.253	4.878	B	0.9595
3067	3.26	3.79	A	0.9595
3067	3.26	0.2478	B	0.9595
3066	3.261	6.318	A	0.9595
3066	3.262	10.23	B	0.9595
3065	3.263	0.091	A	0.9595
3065	3.263	6.472	B	0.9595
3064	3.264	11.81	A	0.9595
3062	3.265	6.286	B	0.9595
3062	3.266	1.106	A	0.9595
1610	6.212	12.42	B	0.9523
1595	6.268	18.66	A	0.9523
1583	6.319	2.342	A	0.9523
1579	6.333	457.1	B	0.9523
1575	6.35	7.198	B	0.9523
1569	6.374	107.4	A	0.9523
1566	6.385	5.025	A	0.9523
1556	6.426	29.17	B	0.9523
1551	6.448	14.08	A	0.9523
1548	6.458	3.786	A	0.9523
1544	6.476	5.3	B	0.9523
1541	6.49	0.8444	B	0.9523
1511	6.617	1.728	A	0.9523
1508	6.629	50.38	B	0.9523
1494	6.695	0.7365	A	0.9523
1488	6.721	31.8	B	0.9523
1478	6.766	46.47	B	0.9523
1476	6.773	1.484	A	0.9523
1467	6.818	8.326	B	0.9523
1463	6.837	3.21	A	0.9523
1448	6.905	9.651	A	0.9523
1445	6.918	13.13	A	0.9523
1444	6.925	30.22	B	0.9523
1439	6.947	38.52	A	0.9523
1432	6.984	19.43	B	0.9523
1427	7.005	2.707	B	0.9523
1421	7.036	11.97	A	0.9523
1414	7.073	3.674	B	0.9523
1410	7.093	8.582	A	0.9523
1405	7.118	0.9584	B	0.9523
1403	7.129	0.7977	B	0.9523
1386	7.217	1.122	B	0.9523
1384	7.227	1.004	A	0.9523
1381	7.241	3.691	B	0.9523
1380	7.249	0.4205	A	0.9523
1377	7.26	0.9586	B	0.9523
1373	7.281	0.0706	A	0.9523
1372	7.286	5.012	B	0.9523
1364	7.329	13.18	B	0.9523
1364	7.331	0.1173	A	0.9523
1352	7.395	0.6551	A	0.9523
1347	7.427	61.93	B	0.9523
1344	7.439	3.888	A	0.9523
1333	7.502	4.228	B	0.9523
1321	7.57	124.1	A	0.9523
1317	7.595	0.5225	A	0.9523
1309	7.641	2.332	A	0.9523
1305	7.661	73.62	B	0.9523
1298	7.702	81.38	B	0.9523
1291	7.743	61.38	A	0.9523
1282	7.803	35.27	A	0.9523
1276	7.839	8.539	B	0.9523
1267	7.894	52.83	A	0.9523
1262	7.924	20.03	B	0.9523
1261	7.928	15.68	B	0.9523
1251	7.995	16.16	A	0.9523
1242	8.053	43.22	B	0.9523
1236	8.093	48.91	A	0.9523
1225	8.162	10.6	B	0.9523
1215	8.23	44.8	A	0.9523
1200	8.335	1.238	B	0.9523
1196	8.364	0.0432	A	0.9523
1189	8.412	14.68	A	0.9523
1186	8.433	66.43	A	0.9523
1177	8.494	17.24	B	0.9523
1160	8.619	24.18	B	0.9523
1159	8.625	26.45	B	0.9523
1152	8.684	89.81	A	0.9523
1139	8.782	5.448	B	0.9523
1136	8.804	12.66	A	0.9523
1109	9.015	25.44	A	0.9523
1101	9.08	0.1136	B	0.9523
1081	9.252	1.636	B	0.9523
1073	9.321	9.21	B	0.9523
1068	9.36	307.6	A	0.9523
1019	9.816	9.325	A	0.9563
1011	9.893	1.588	B	0.9563
987.6	10.13	0.0381	B	0.9563
987.3	10.13	34.26	A	0.9563
985.6	10.15	0.0649	A	0.9563
984.3	10.16	8.174	B	0.9563
983.2	10.17	0.3714	B	0.9563
982.2	10.18	0.1841	A	0.9563
979.2	10.21	0.8889	A	0.9563
977.4	10.23	1.056	B	0.9563
974.4	10.26	0.103	A	0.9563
967.3	10.34	0.797	B	0.9563
952	10.5	102.4	A	0.9563
917.5	10.9	173.3	B	0.9563
914.3	10.94	0.0107	A	0.9563
906.5	11.03	9.199	B	0.9563
902	11.09	0.0272	A	0.9563
897	11.15	6.297	B	0.9563
878.4	11.38	5.375	A	0.9563
860.8	11.62	0.0192	B	0.9563
839.3	11.91	1.276	B	0.9563
835.9	11.96	6.653	A	0.9563
831.4	12.03	2.739	B	0.9563
826	12.11	0	A	0.9563
820	12.2	0.4218	B	0.9563
812.9	12.3	2.202	A	0.9563
810.4	12.34	2.854	A	0.9563
804.8	12.43	0.0634	B	0.9563
798.3	12.53	10.48	B	0.9563
797.2	12.54	0.261	A	0.9563
789.6	12.66	73.53	B	0.9563
776.8	12.87	0.1985	B	0.9563
775.5	12.89	193.5	A	0.9563
771	12.97	0.0002	A	0.9563
769.7	12.99	0.3105	B	0.9563
764.1	13.09	0.5527	A	0.9563
751.9	13.3	7.782	B	0.9563
749.6	13.34	2.733	B	0.9563
747.9	13.37	1.791	A	0.9563
743.8	13.44	3.48	B	0.9563
740.3	13.51	5.543	A	0.9563
723.4	13.82	1.818	B	0.9563
709.4	14.1	10.34	B	0.9563
702.6	14.23	75.8	A	0.9563
699.1	14.3	1.498	A	0.9563
695.1	14.39	0.8199	B	0.9563
686.2	14.57	6.107	A	0.9563
680.6	14.69	1.528	B	0.9563
652.5	15.33	0.1321	B	0.9563
650.3	15.38	2.671	A	0.9563
647.4	15.45	0.6263	B	0.9563
639.8	15.63	17.96	A	0.9563
624.6	16.01	0.0317	A	0.9563
621.2	16.1	0.0345	B	0.9563
616.5	16.22	0.354	B	0.9563
608.1	16.44	1.788	A	0.9563
607.6	16.46	1.244	B	0.9563
607.1	16.47	2.884	A	0.9563
603.2	16.58	33.18	A	0.9563
594.4	16.82	0.8347	B	0.9563
589.3	16.97	6.259	B	0.9563
574.1	17.42	3.327	A	0.9563
567.2	17.63	16.88	A	0.9563
560.8	17.83	3.15	A	0.9563
560.4	17.84	11.86	B	0.9563
557.7	17.93	0.7254	B	0.9563
554.1	18.05	1.951	A	0.9563
544.6	18.36	422.5	A	0.9563
543.2	18.41	4.52	B	0.9563
536	18.66	0.0616	B	0.9563
531.6	18.81	0.0737	B	0.9563
525.9	19.01	12.16	A	0.9563
513.7	19.47	0.8294	B	0.9563
496.3	20.15	1.244	B	0.9563
492	20.32	95.2	A	0.9563
484.8	20.63	1.238	B	0.9563
473.6	21.11	28.29	A	0.9563
463.8	21.56	0.9262	B	0.9563
451.6	22.14	0.0819	B	0.9563
441	22.68	320.1	A	0.9563
439.3	22.76	29.55	A	0.9563
412.5	24.24	3.228	B	0.9563
385.8	25.92	0.0019	A	0.9563
380.8	26.26	49.82	A	0.9563
380.7	26.27	0.5218	B	0.9563
379.3	26.36	7.634	A	0.9563
372.4	26.85	1.852	B	0.9563
367.6	27.2	20.37	A	0.9563
365.7	27.35	1.603	B	0.9563
353.5	28.29	0.9198	B	0.9563
341.6	29.28	1.803	A	0.9563
338.7	29.52	2.326	B	0.9563
319.2	31.32	0.0745	A	0.9563
314.7	31.78	1.78	B	0.9563
298.7	33.47	2.408	A	0.9563
279.7	35.75	0.2558	A	0.9563
275.8	36.26	2.951	B	0.9563
263.5	37.96	1.008	A	0.9563
263.2	38	1.629	B	0.9563
246.1	40.64	27.96	A	0.9563
243	41.15	1.903	B	0.9563
229.3	43.61	1.452	B	0.9563
225.7	44.31	0.3721	A	0.9563
219.9	45.47	2.857	B	0.9563
213.7	46.79	0.7744	A	0.9563
165	60.62	2.869	B	0.9563
140.5	71.17	0.7591	A	0.9563
130.3	76.73	0.3944	B	0.9563
125	79.97	0.3867	A	0.9563
110	90.88	0.8997	B	0.9563
74.85	133.6	0.1645	A	0.9563
59.98	166.7	0.179	B	0.9563
46.15	216.7	5.036	B	0.9563
39.28	254.6	0.0327	A	0.9563
25.57	391.1	7.296	B	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

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