NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3464	2.887	95.64	A₁	0.9597
3069	3.259	44.25	A₁	0.9597
3069	3.259	34.48	B₂	0.9597
3066	3.261	95.96	A₁	0.9597
3066	3.262	161.5	B₂	0.9597
3066	3.262	21.18	A₁	0.9597
3066	3.262	2.889	B₂	0.9597
3051	3.278	0.0145	A₁	0.9597
3050	3.278	1.762	B₂	0.9597
3050	3.279	5.301	A₁	0.9597
3049	3.28	37.35	B₂	0.9597
3048	3.28	49.78	A₁	0.9597
3048	3.281	0.2349	B₂	0.9597
3048	3.281	0.5699	A₁	0.9597
3047	3.282	8.696	B₂	0.9597
3047	3.282	6.934	A₁	0.9597
3045	3.284	9.86	B₂	0.9597
3045	3.284	2.296	A₁	0.9597
1622	6.165	16.23	A₁	0.9691
1615	6.191	28.62	B₂	0.9691
1609	6.215	17.95	A₁	0.9691
1601	6.247	3.936	B₂	0.9691
1596	6.267	17.45	A₁	0.9691
1593	6.276	2.988	A₁	0.9691
1592	6.282	71.22	B₂	0.9691
1582	6.323	0.3236	A₁	0.9691
1576	6.346	0.9966	B₂	0.9691
1570	6.371	25.16	A₁	0.9691
1564	6.396	29.51	A₁	0.9691
1559	6.413	3.293	B₂	0.9691
1550	6.45	0.2956	B₂	0.9691
1537	6.508	16.75	B₂	0.9691
1520	6.578	3.611	A₁	0.9691
1513	6.608	10.86	B₂	0.9691
1504	6.65	0.0036	B₂	0.9691
1494	6.693	6.897	A₁	0.9691
1484	6.74	5.106	A₁	0.9691
1483	6.741	0	B₂	0.9691
1468	6.813	0.6529	B₂	0.9691
1468	6.814	0.632	A₁	0.9691
1466	6.821	15.79	A₁	0.9691
1458	6.859	0.2515	B₂	0.9691
1456	6.866	0.1945	A₁	0.9691
1446	6.914	0.1113	B₂	0.9691
1437	6.957	1.445	A₁	0.9691
1435	6.971	1.389	B₂	0.9691
1420	7.042	8.155	B₂	0.9691
1419	7.046	3.475	A₁	0.9691
1408	7.102	3.479	B₂	0.9691
1404	7.122	2.871	A₁	0.9691
1403	7.127	1.907	B₂	0.9691
1397	7.159	1.115	A₁	0.9691
1394	7.172	0.1629	A₁	0.9691
1393	7.177	5.512	B₂	0.9691
1389	7.199	1.498	B₂	0.9691
1387	7.211	4.458	B₂	0.9691
1376	7.267	7.261	A₁	0.9691
1375	7.271	0.1399	B₂	0.9691
1372	7.289	3.843	A₁	0.9691
1368	7.309	8.937	B₂	0.9691
1354	7.387	21.48	A₁	0.9691
1353	7.39	17.41	B₂	0.9691
1345	7.435	61.07	A₁	0.9691
1331	7.515	45.56	B₂	0.9691
1325	7.544	8.685	A₁	0.9691
1311	7.631	2.466	A₁	0.9691
1301	7.685	17.43	A₁	0.9691
1298	7.703	5.298	B₂	0.9691
1290	7.752	19.3	B₂	0.9691
1279	7.819	40.43	A₁	0.9691
1275	7.842	55.7	B₂	0.9691
1267	7.89	0.9982	A₁	0.9691
1266	7.899	99.51	B₂	0.9691
1263	7.918	18.02	A₁	0.9691
1254	7.975	6.452	B₂	0.9691
1244	8.041	12.47	A₁	0.9691
1237	8.081	17.45	B₂	0.9691
1222	8.183	0.003	A₁	0.9691
1219	8.203	28.2	B₂	0.9691
1192	8.388	8.52	B₂	0.9691
1190	8.404	0.0176	A₁	0.9691
1180	8.471	9.846	A₁	0.9691
1178	8.489	11.38	B₂	0.9691
1169	8.551	9.591	A₁	0.9691
1155	8.66	19.17	B₂	0.9691
1152	8.677	30.27	A₁	0.9691
1147	8.716	23.06	A₁	0.9691
1146	8.727	1.074	B₂	0.9691
1136	8.803	53.44	B₂	0.9691
1115	8.972	11.15	A₁	0.9691
1109	9.019	1.366	A₁	0.9691
1103	9.07	8.657	B₂	0.9691
1090	9.174	0.4046	B₂	0.9691
1079	9.27	0.0102	B₂	0.9691
1033	9.681	2.532	B₂	0.9794
1027	9.734	1.179	A₁	0.9794
996.3	10.04	0.114	A₁	0.9794
991.5	10.09	1.047	B₂	0.9794
988.6	10.12	0.8156	A₁	0.9794
984.6	10.16	0	B₂	0.9794
980.4	10.2	0.7875	A₁	0.9794
953.4	10.49	0.0916	B₁	0.9794
952.7	10.5	0	A₂	0.9794
948.9	10.54	0.0004	B₁	0.9794
946.5	10.57	0	A₂	0.9794
901.7	11.09	0	A₂	0.9794
901.6	11.09	7.001	B₁	0.9794
883	11.33	119.3	B₁	0.9794
879.9	11.36	0	A₂	0.9794
876.1	11.41	2.041	A₁	0.9794
864.3	11.57	0.815	B₁	0.9794
856.5	11.68	0	A₂	0.9794
855.4	11.69	42.63	B₁	0.9794
852.7	11.73	0.0205	B₂	0.9794
831.1	12.03	2.489	A₁	0.9794
830.9	12.04	2.607	B₂	0.9794
829.2	12.06	1.688	B₂	0.9794
824	12.14	1.205	A₁	0.9794
819.6	12.2	0.8073	A₁	0.9794
817.3	12.24	5.239	B₂	0.9794
814.2	12.28	0	A₂	0.9794
804.2	12.43	3.125	B₁	0.9794
797.1	12.55	0	A₂	0.9794
785.5	12.73	0.2288	B₁	0.9794
778.1	12.85	0	A₂	0.9794
775	12.9	50.49	B₁	0.9794
753.2	13.28	0.5578	B₂	0.9794
751.8	13.3	0.5548	A₁	0.9794
746.9	13.39	0.0133	B₁	0.9794
745.1	13.42	0	A₂	0.9794
742.4	13.47	0.0273	B₂	0.9794
740.4	13.51	0.0205	B₁	0.9794
738.4	13.54	0	A₂	0.9794
735.9	13.59	0.9082	B₁	0.9794
731.9	13.66	0	A₂	0.9794
709.6	14.09	12.66	B₁	0.9794
706.8	14.15	0.8162	A₁	0.9794
683	14.64	0	A₂	0.9794
680.4	14.7	1.174	B₁	0.9794
650.2	15.38	4.248	B₂	0.9794
648.7	15.42	0.9988	A₁	0.9794
645.2	15.5	0.8644	B₂	0.9794
642	15.58	2.725	A₁	0.9794
627.7	15.93	0	A₂	0.9794
623.5	16.04	0.6097	A₁	0.9794
621.2	16.1	0.3795	B₁	0.9794
618.1	16.18	0.5208	B₂	0.9794
615.1	16.26	1.185	A₁	0.9794
600.9	16.64	0	A₂	0.9794
599.3	16.69	0.2274	B₁	0.9794
597.9	16.72	0.7797	B₁	0.9794
596	16.78	0.671	B₁	0.9794
594.1	16.83	0	A₂	0.9794
592.2	16.89	0.5354	B₂	0.9794
589.4	16.97	0.6829	A₁	0.9794
589.1	16.98	0	A₂	0.9794
566.3	17.66	0	A₂	0.9794
563.5	17.75	12.23	B₁	0.9794
563.3	17.75	0.8335	A₁	0.9794
561.1	17.82	0.0248	B₂	0.9794
561.1	17.82	0	A₂	0.9794
560.2	17.85	2.082	B₁	0.9794
530.2	18.86	0.3695	B₁	0.9794
529.5	18.88	0.0329	B₂	0.9794
528.2	18.93	0.0034	B₂	0.9794
521.1	19.19	0	A₂	0.9794
501.2	19.95	1.442	B₂	0.9794
494.2	20.24	0.926	A₁	0.9794
488.3	20.48	0.124	B₂	0.9794
482.1	20.74	0.7942	A₁	0.9794
466.4	21.44	78.87	B₁	0.9794
464.4	21.53	0.5165	B₂	0.9794
463	21.6	2.374	A₁	0.9794
455.3	21.97	0.0831	B₁	0.9794
443.5	22.55	0	A₂	0.9794
423	23.64	0.011	B₁	0.9794
416.2	24.03	0.4091	B₁	0.9794
392.3	25.49	0	A₂	0.9794
388.3	25.76	0.0175	B₁	0.9794
385.3	25.95	0	A₂	0.9794
384.1	26.04	0.3335	A₁	0.9794
371.2	26.94	0.3641	B₁	0.9794
371	26.95	0.1592	A₁	0.9794
370.7	26.97	0.8857	B₂	0.9794
370.3	27.01	0.1188	B₁	0.9794
356.5	28.05	0	A₂	0.9794
341.1	29.32	0.0033	B₁	0.9794
340.2	29.39	1.662	B₂	0.9794
324	30.87	0.0242	A₁	0.9794
311.6	32.09	0	A₂	0.9794
286.2	34.94	0	A₂	0.9794
281.2	35.56	0.688	B₁	0.9794
264.5	37.81	9.546	B₂	0.9794
263.8	37.91	10.35	A₁	0.9794
248.1	40.31	0.8073	B₂	0.9794
246.9	40.5	0.5717	A₁	0.9794
234.1	42.72	0	A₂	0.9794
233.2	42.89	0.1459	B₁	0.9794
227.1	44.03	5.059	B₁	0.9794
217.7	45.92	0	A₂	0.9794
208.2	48.03	0.0756	B₁	0.9794
145.5	68.72	0	A₂	0.9794
139.3	71.79	0.0386	B₁	0.9794
130.5	76.62	0	A₂	0.9794
127.2	78.59	0.0664	B₁	0.9794
98.98	101	0.0592	B₁	0.9794
77.86	128.4	0	A₂	0.9794
53.41	187.2	2.551	B₁	0.9794
41.21	242.7	0	A₂	0.9794
39.78	251.4	0.0371	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