NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3082	3.244	0	A	0.9597
3082	3.245	46.99	B₂	0.9597
3062	3.266	1.219	B₁	0.9597
3062	3.266	0	B₃	0.9597
3051	3.277	0	A	0.9597
3051	3.278	445.6	B₁	0.9597
3049	3.279	324.6	B₂	0.9597
3049	3.28	0	B₃	0.9597
3048	3.28	0	A	0.9597
3048	3.281	6.371	B₁	0.9597
3046	3.283	3.24	B₂	0.9597
3046	3.283	0	B₃	0.9597
3030	3.3	0	A	0.9597
3030	3.301	48.83	B₁	0.9597
3029	3.301	0	B₃	0.9597
3029	3.301	46.56	B₂	0.9597
3027	3.304	0	A	0.9597
3027	3.304	2.278	B₁	0.9597
3026	3.304	11.8	B₂	0.9597
3026	3.305	0	B₃	0.9597
1610	6.21	0	A	0.9691
1608	6.22	598.6	B₁	0.9691
1606	6.226	0	B₃	0.9691
1603	6.237	46.21	B₂	0.9691
1600	6.252	0	A	0.9691
1597	6.263	865.5	B₁	0.9691
1584	6.313	446.2	B₁	0.9691
1574	6.355	0	A	0.9691
1565	6.389	0	B₃	0.9691
1560	6.411	100.5	B₂	0.9691
1539	6.497	0	B₃	0.9691
1526	6.555	25.37	B₂	0.9691
1526	6.555	0	A	0.9691
1523	6.564	6.97	B₁	0.9691
1507	6.637	0	B₃	0.9691
1492	6.703	0	A	0.9691
1480	6.757	0.1031	B₁	0.9691
1466	6.82	51.5	B₂	0.9691
1461	6.847	0	B₃	0.9691
1459	6.854	0	A	0.9691
1456	6.868	6.247	B₂	0.9691
1452	6.889	116.3	B₁	0.9691
1437	6.957	0	B₃	0.9691
1435	6.967	25.51	B₂	0.9691
1431	6.986	0	A	0.9691
1431	6.988	6.168	B₁	0.9691
1420	7.041	9.344	B₂	0.9691
1413	7.078	0	B₃	0.9691
1402	7.132	0	A	0.9691
1401	7.138	2.141	B₁	0.9691
1385	7.22	0	B₃	0.9691
1381	7.24	0	B₃	0.9691
1381	7.242	11.36	B₂	0.9691
1373	7.286	0	A	0.9691
1369	7.304	65.67	B₁	0.9691
1362	7.34	0	A	0.9691
1359	7.358	38.58	B₂	0.9691
1358	7.364	43.26	B₁	0.9691
1339	7.466	21.59	B₂	0.9691
1338	7.476	0	B₃	0.9691
1332	7.505	0	A	0.9691
1313	7.616	1298	B₁	0.9691
1302	7.682	21.89	B₁	0.9691
1297	7.708	0	A	0.9691
1297	7.709	0	B₃	0.9691
1287	7.767	1.835	B₂	0.9691
1285	7.784	197	B₂	0.9691
1251	7.993	0	A	0.9691
1232	8.117	0	A	0.9691
1228	8.144	152.6	B₁	0.9691
1223	8.179	0	B₃	0.9691
1218	8.209	27.86	B₂	0.9691
1215	8.23	0	B₃	0.9691
1211	8.26	70.08	B₂	0.9691
1207	8.288	0	A	0.9691
1205	8.299	45.84	B₁	0.9691
1199	8.342	0	B₃	0.9691
1195	8.367	11.44	B₂	0.9691
1170	8.548	147.2	B₁	0.9691
1166	8.576	0	B₃	0.9691
1165	8.581	0	A	0.9691
1146	8.725	0.0682	B₁	0.9691
1138	8.791	0	A	0.9691
1137	8.797	19.16	B₂	0.9691
1137	8.798	0	B₃	0.9691
1134	8.82	116	B₁	0.9691
1131	8.839	0.2892	B₂	0.9691
1130	8.849	0	B₃	0.9691
1087	9.202	0	A	0.9691
1056	9.471	0.035	B₂	0.9794
1045	9.569	0.2627	B₁	0.9794
1034	9.671	0	A	0.9794
998.6	10.01	12.83	B₁	0.9794
995.2	10.05	0	B₃	0.9794
993.3	10.07	6.274	B₂	0.9794
929.2	10.76	0.0403	B₃	0.9794
929	10.76	0	B₂	0.9794
926.9	10.79	0	B₁	0.9794
926.6	10.79	0	A	0.9794
924.1	10.82	0	B₃	0.9794
909.3	11	2.387	B₃	0.9794
909.2	11	0	B₂	0.9794
904.7	11.05	0	A	0.9794
902.4	11.08	0	B₁	0.9794
902.3	11.08	0	A	0.9794
894.1	11.18	1.087	B₂	0.9794
844.3	11.84	196	B₃	0.9794
835.7	11.97	0	B₁	0.9794
832.4	12.01	0	B₂	0.9794
820.7	12.19	30.1	B₃	0.9794
818.2	12.22	0	A	0.9794
811.5	12.32	5.324	B₁	0.9794
808.2	12.37	0	B₂	0.9794
804.7	12.43	4.516	B₂	0.9794
804.5	12.43	0	B₃	0.9794
795	12.58	0	B₁	0.9794
791.9	12.63	3.271	B₁	0.9794
789.5	12.67	0.6157	B₃	0.9794
789	12.67	0	B₂	0.9794
784.4	12.75	0	A	0.9794
778.1	12.85	0	A	0.9794
774.6	12.91	0	B₂	0.9794
770.9	12.97	0	B₃	0.9794
765.4	13.07	0.2322	B₃	0.9794
763.2	13.1	0	B₁	0.9794
754.1	13.26	0	A	0.9794
744.2	13.44	0	B₁	0.9794
743.9	13.44	0	A	0.9794
733.1	13.64	0	B₂	0.9794
731.8	13.67	1.978	B₁	0.9794
729.1	13.72	0.0614	B₃	0.9794
728.6	13.73	0.3171	B₂	0.9794
717.6	13.94	0	A	0.9794
714.5	14	0	B₂	0.9794
687.8	14.54	0	B₃	0.9794
682.1	14.66	0.5023	B₃	0.9794
678.7	14.73	0	A	0.9794
674.1	14.83	1.838	B₁	0.9794
645.4	15.49	0	B₁	0.9794
644.9	15.51	0	A	0.9794
637.2	15.69	0.0083	B₂	0.9794
629.9	15.88	0	A	0.9794
629.8	15.88	0	B₃	0.9794
626.2	15.97	0	B₂	0.9794
621.3	16.09	0	A	0.9794
617	16.21	0.2001	B₃	0.9794
605.5	16.52	3.958	B₁	0.9794
598.8	16.7	0	B₂	0.9794
582.1	17.18	12.61	B₃	0.9794
551.4	18.14	0	B₃	0.9794
545.6	18.33	0	A	0.9794
541.3	18.47	13.38	B₃	0.9794
539.1	18.55	0	B₁	0.9794
538.2	18.58	0	B₂	0.9794
532.3	18.79	0	A	0.9794
524.4	19.07	7.855	B₁	0.9794
523.8	19.09	8.309	B₂	0.9794
514.4	19.44	0	B₁	0.9794
507.5	19.7	0	A	0.9794
492.7	20.29	0.5269	B₂	0.9794
483.9	20.66	0	A	0.9794
477.1	20.96	39.02	B₁	0.9794
470.7	21.25	0	B₃	0.9794
465.8	21.47	0	B₂	0.9794
458.2	21.82	0	B₁	0.9794
450.1	22.22	0.1558	B₃	0.9794
439.5	22.76	0	B₃	0.9794
414.7	24.11	0	A	0.9794
412.2	24.26	1.14	B₂	0.9794
395.8	25.27	23.13	B₁	0.9794
391.1	25.57	0	B₂	0.9794
378	26.45	0	A	0.9794
367	27.24	6.06	B₂	0.9794
363.3	27.53	0	B₃	0.9794
360.2	27.76	7.876	B₁	0.9794
335.1	29.84	0	A	0.9794
321.5	31.1	0.4027	B₃	0.9794
315.5	31.7	0	B₁	0.9794
302.2	33.09	0.8893	B₃	0.9794
298.1	33.55	0	B₂	0.9794
284.9	35.11	0	B₁	0.9794
282.2	35.44	0	A	0.9794
272.9	36.64	0	B₂	0.9794
240	41.66	0.0265	B₃	0.9794
217.4	46.01	0	B₃	0.9794
195.9	51.05	0	A	0.9794
179.3	55.76	0	A	0.9794
176.4	56.68	0	B₂	0.9794
167.3	59.79	0	B₁	0.9794
143.8	69.55	2.079	B₃	0.9794
117.8	84.89	0	B₂	0.9794
102.3	97.75	0	A	0.9794
97.63	102.4	0.7664	B₃	0.9794
93.93	106.5	0.5012	B₂	0.9794
90.06	111	0	B₁	0.9794
54.95	182	0	B₂	0.9794
23.31	429	0.0197	B₃	0.9794
5.628	1777	0	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