NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3106	3.22	34.5	A₁	0.9597
3106	3.22	70.58	B₂	0.9597
3087	3.24	0.3967	A₁	0.9597
3087	3.24	0.9416	B₂	0.9597
3068	3.259	17.26	A₁	0.9597
3068	3.259	143.7	A₁	0.9597
3068	3.26	101.3	B₂	0.9597
3067	3.26	28.48	A₁	0.9597
3058	3.271	61.11	B₂	0.9597
3057	3.271	7.911	A₁	0.9597
3056	3.272	0.3679	B₂	0.9597
3055	3.273	16.38	A₁	0.9597
3052	3.277	1.094	B₂	0.9597
3051	3.277	7.443	A₁	0.9597
3050	3.278	12.32	B₂	0.9597
3050	3.278	4.23	B₂	0.9597
3049	3.28	12.85	A₁	0.9597
3048	3.281	15.43	B₂	0.9597
3047	3.282	8.727	A₁	0.9597
3047	3.282	1.772	B₂	0.9597
1630	6.134	7.235	A₁	0.9691
1625	6.154	11.46	B₂	0.9691
1620	6.174	12.24	B₂	0.9691
1617	6.186	15.6	A₁	0.9691
1616	6.189	4.251	A₁	0.9691
1609	6.217	2.06	B₂	0.9691
1602	6.243	1.814	B₂	0.9691
1600	6.251	3.547	A₁	0.9691
1599	6.255	0.9759	A₁	0.9691
1587	6.302	3.67	B₂	0.9691
1585	6.311	0.5904	B₂	0.9691
1575	6.347	0.8247	A₁	0.9691
1568	6.378	0.346	B₂	0.9691
1558	6.418	0.4929	A₁	0.9691
1547	6.464	2.694	B₂	0.9691
1538	6.5	0.7422	A₁	0.9691
1535	6.513	0.3369	B₂	0.9691
1513	6.611	6.237	A₁	0.9691
1502	6.658	0.2669	A₁	0.9691
1498	6.674	2.043	B₂	0.9691
1494	6.692	2.22	A₁	0.9691
1492	6.704	0.2474	B₂	0.9691
1489	6.715	0.474	B₂	0.9691
1482	6.749	1.315	A₁	0.9691
1471	6.796	0.1349	B₂	0.9691
1465	6.828	0.7046	B₂	0.9691
1462	6.84	1.836	A₁	0.9691
1459	6.855	1.337	B₂	0.9691
1456	6.867	0.0087	A₁	0.9691
1445	6.921	1.103	A₁	0.9691
1443	6.93	0.4973	B₂	0.9691
1428	7.005	0.3825	B₂	0.9691
1421	7.039	0.0001	A₁	0.9691
1416	7.063	1.818	B₂	0.9691
1413	7.079	0.3009	A₁	0.9691
1409	7.098	0.9546	B₂	0.9691
1409	7.098	1.744	A₁	0.9691
1403	7.127	0.7588	A₁	0.9691
1400	7.145	0.9363	B₂	0.9691
1396	7.165	3.55	A₁	0.9691
1394	7.174	1.498	B₂	0.9691
1391	7.19	0.0038	A₁	0.9691
1385	7.218	0.7828	B₂	0.9691
1384	7.226	4.104	A₁	0.9691
1380	7.249	2.337	B₂	0.9691
1376	7.27	0.975	A₁	0.9691
1372	7.289	0.0418	B₂	0.9691
1365	7.327	0.0223	A₁	0.9691
1356	7.377	11.88	A₁	0.9691
1354	7.385	0.0559	B₂	0.9691
1347	7.426	4.823	B₂	0.9691
1346	7.428	0.1009	A₁	0.9691
1340	7.463	0.6887	A₁	0.9691
1325	7.546	0.2597	A₁	0.9691
1319	7.58	0.219	B₂	0.9691
1316	7.596	3.398	B₂	0.9691
1309	7.637	0.451	A₁	0.9691
1293	7.731	0.0027	A₁	0.9691
1290	7.753	6.439	A₁	0.9691
1286	7.775	0.0001	B₂	0.9691
1281	7.807	7.06	B₂	0.9691
1273	7.858	10.33	B₂	0.9691
1271	7.867	2.951	A₁	0.9691
1264	7.909	12.47	A₁	0.9691
1250	8.003	15.41	B₂	0.9691
1249	8.009	8.427	A₁	0.9691
1242	8.052	7.01	A₁	0.9691
1225	8.162	8.988	B₂	0.9691
1216	8.226	8.81	B₂	0.9691
1212	8.251	11.42	A₁	0.9691
1200	8.33	0.8131	A₁	0.9691
1193	8.38	0.1278	B₂	0.9691
1186	8.434	0.7759	A₁	0.9691
1179	8.479	0.0026	B₂	0.9691
1174	8.516	2.178	A₁	0.9691
1166	8.577	0.5087	B₂	0.9691
1158	8.633	0.1936	A₁	0.9691
1154	8.664	5.741	B₂	0.9691
1154	8.667	0.3555	A₁	0.9691
1152	8.682	3.029	B₂	0.9691
1145	8.735	0.0324	A₁	0.9691
1132	8.835	2.898	A₁	0.9691
1119	8.94	0.4811	A₁	0.9691
1105	9.054	0.0012	B₂	0.9691
1102	9.076	0.1907	A₁	0.9691
1088	9.188	0.0176	B₂	0.9691
1069	9.356	0.1605	A₁	0.9794
1060	9.432	2.735	B₂	0.9794
1035	9.66	4.428	A₁	0.9794
1025	9.757	0.1649	B₂	0.9794
1011	9.896	1.117	A₁	0.9794
992.9	10.07	0.4327	B₂	0.9794
987.2	10.13	0.2276	B₂	0.9794
961	10.41	0.8412	A₁	0.9794
955.4	10.47	0	A₂	0.9794
953.9	10.48	0	B₁	0.9794
949.9	10.53	0	A₂	0.9794
949.6	10.53	0	A₂	0.9794
941.3	10.62	2.391	B₁	0.9794
937.7	10.66	0	A₂	0.9794
922.1	10.84	0.3018	B₁	0.9794
919.2	10.88	0	A₂	0.9794
919.1	10.88	6.973	B₂	0.9794
895.7	11.16	0.0023	B₂	0.9794
887	11.27	113.8	B₁	0.9794
885.6	11.29	0.604	A₁	0.9794
880.2	11.36	0	A₂	0.9794
872	11.47	24.09	B₁	0.9794
867.7	11.52	0	A₂	0.9794
853.3	11.72	10.46	A₁	0.9794
850.4	11.76	0.0015	B₂	0.9794
842.3	11.87	5.495	B₂	0.9794
841.8	11.88	56.3	B₁	0.9794
829.9	12.05	0.2352	A₁	0.9794
825.4	12.11	4.553	A₁	0.9794
815.9	12.26	0.6008	B₁	0.9794
809.9	12.35	0	A₂	0.9794
805.8	12.41	0	A₂	0.9794
798.4	12.52	3.014	B₁	0.9794
794.9	12.58	0.7545	B₂	0.9794
789.6	12.67	0	A₂	0.9794
783.1	12.77	18.63	B₁	0.9794
778.1	12.85	0	A₁	0.9794
777.8	12.86	19.92	B₁	0.9794
765.3	13.07	0	A₂	0.9794
762.8	13.11	0.0365	B₂	0.9794
746.6	13.39	0	A₂	0.9794
745.2	13.42	0.3029	B₂	0.9794
744.5	13.43	0	A₂	0.9794
740.7	13.5	0.1041	B₁	0.9794
732.4	13.65	0	A₂	0.9794
730.4	13.69	1.771	B₁	0.9794
728.2	13.73	0.0198	B₂	0.9794
725.4	13.79	3.119	B₁	0.9794
723.8	13.82	0.0094	A₁	0.9794
701.3	14.26	3.735	B₁	0.9794
693.7	14.42	0.0997	B₂	0.9794
690.8	14.48	0.1795	A₁	0.9794
680.7	14.69	0	A₂	0.9794
677.5	14.76	0.4369	B₂	0.9794
657.4	15.21	0	A₂	0.9794
657.2	15.22	0.125	B₁	0.9794
648.6	15.42	1.287	B₂	0.9794
648.5	15.42	0.3883	A₁	0.9794
635.1	15.74	2.098	A₁	0.9794
629.2	15.89	0	A₂	0.9794
619.1	16.15	0.5519	A₁	0.9794
616.5	16.22	0.8381	B₂	0.9794
613.3	16.31	0.0183	B₁	0.9794
609.7	16.4	0	A₂	0.9794
605.5	16.52	6.536	B₁	0.9794
605.2	16.52	0.153	B₂	0.9794
601.4	16.63	2.209	A₁	0.9794
600.1	16.66	0	A₂	0.9794
590.2	16.94	0	A₂	0.9794
586.6	17.05	5.196	B₁	0.9794
582.8	17.16	0.0004	B₁	0.9794
577.3	17.32	0.262	B₁	0.9794
577.2	17.32	0	A₂	0.9794
568.7	17.59	0.0272	B₂	0.9794
564.7	17.71	0	A₂	0.9794
564.1	17.73	3.593	B₁	0.9794
563.2	17.76	4.71	A₁	0.9794
557	17.95	0.1099	B₂	0.9794
545.4	18.34	0	A₂	0.9794
543.3	18.41	0.0749	B₂	0.9794
539.7	18.53	1.257	A₁	0.9794
535.1	18.69	0	A₂	0.9794
533.7	18.74	0.5339	B₁	0.9794
514	19.46	2.356	B₁	0.9794
511.2	19.56	0.0164	A₁	0.9794
509.2	19.64	0.2255	B₂	0.9794
490.3	20.4	0.2771	B₂	0.9794
485.5	20.6	2.777	B₂	0.9794
480.9	20.79	0.2747	A₁	0.9794
466.4	21.44	0	A₂	0.9794
463	21.6	0.3056	B₂	0.9794
452.9	22.08	0	A₂	0.9794
440	22.73	0.1544	A₁	0.9794
436.8	22.89	0.1656	B₁	0.9794
435.6	22.96	1.366	A₁	0.9794
415.6	24.06	0.1419	B₂	0.9794
403.1	24.81	1.656	B₁	0.9794
402.9	24.82	0	A₂	0.9794
391.6	25.54	0	A₂	0.9794
390.7	25.59	0.0031	B₁	0.9794
387.2	25.83	0	A₂	0.9794
372.9	26.81	0.083	A₁	0.9794
365.4	27.37	0	A₂	0.9794
354.5	28.21	0.2398	B₂	0.9794
347.7	28.76	0	A₂	0.9794
345.2	28.97	0.6313	B₁	0.9794
333.6	29.98	0.562	A₁	0.9794
325.2	30.75	1.159	B₂	0.9794
319.5	31.3	0	A₂	0.9794
314.4	31.8	0.0078	B₁	0.9794
304.3	32.86	0.2559	B₁	0.9794
298.7	33.48	0.1446	A₁	0.9794
280.9	35.6	0	A₂	0.9794
271	36.9	4.267	A₁	0.9794
258.7	38.66	0.0042	B₁	0.9794
247.1	40.47	1.128	B₁	0.9794
246.7	40.54	0	A₂	0.9794
234.6	42.63	0.0144	B₂	0.9794
225.6	44.32	0.0342	A₁	0.9794
224	44.65	1.622	B₁	0.9794
220.2	45.41	0	A₂	0.9794
198.4	50.41	2.974	B₂	0.9794
183.4	54.52	1.85	B₁	0.9794
173.1	57.78	0	A₂	0.9794
143.6	69.63	0.0218	B₁	0.9794
129.2	77.42	0	A₂	0.9794
118.6	84.29	0.0729	B₁	0.9794
115.3	86.74	0	A₂	0.9794
100.6	99.37	0.0051	B₁	0.9794
64.93	154	0.4002	B₁	0.9794
59.56	167.9	0	A₂	0.9794
52.56	190.3	1.268	B₁	0.9794
30.19	331.3	0	A₂	0.9794
25.95	385.4	0.0421	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