NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3126	3.199	11.1	A	0.9595
3119	3.206	10.56	A	0.9595
3106	3.22	17.75	A	0.9595
3084	3.242	41.38	A	0.9595
3084	3.243	95.57	A	0.9595
3084	3.243	19.21	A	0.9595
3084	3.243	1.093	A	0.9595
3073	3.255	17.15	A	0.9595
3072	3.255	11.79	A	0.9595
3067	3.261	0.0052	A	0.9595
3067	3.261	4.436	A	0.9595
3066	3.261	6.858	A	0.9595
3066	3.262	3.687	A	0.9595
3064	3.263	3.016	A	0.9595
3064	3.263	19.73	A	0.9595
3063	3.264	5.737	A	0.9595
3063	3.265	0.4169	A	0.9595
3062	3.266	6.202	A	0.9595
3042	3.287	8.909	A	0.9595
3026	3.305	8.945	A	0.9595
1614	6.194	13.21	A	0.9523
1595	6.269	0.0088	A	0.9523
1592	6.283	10.89	A	0.9523
1584	6.312	8.049	A	0.9523
1574	6.351	47.36	A	0.9523
1574	6.353	11.75	A	0.9523
1561	6.405	1036	A	0.9523
1557	6.422	19.41	A	0.9523
1554	6.434	25.62	A	0.9523
1551	6.446	156.1	A	0.9523
1541	6.49	1.641	A	0.9523
1535	6.515	0.6936	A	0.9523
1529	6.54	0.0946	A	0.9523
1523	6.566	22.7	A	0.9523
1495	6.69	7.793	A	0.9523
1488	6.721	7.085	A	0.9523
1486	6.728	98.36	A	0.9523
1481	6.753	14.84	A	0.9523
1475	6.781	240.7	A	0.9523
1469	6.806	43.69	A	0.9523
1459	6.855	7.056	A	0.9523
1453	6.88	0.6648	A	0.9523
1450	6.896	3.091	A	0.9523
1441	6.94	3.748	A	0.9523
1440	6.942	8.316	A	0.9523
1433	6.978	2.223	A	0.9523
1431	6.989	22.04	A	0.9523
1430	6.995	13.61	A	0.9523
1420	7.042	3.1	A	0.9523
1414	7.072	1.49	A	0.9523
1412	7.082	39.46	A	0.9523
1408	7.1	0.3862	A	0.9523
1393	7.178	2.888	A	0.9523
1390	7.193	0.4302	A	0.9523
1387	7.212	0.0663	A	0.9523
1384	7.226	4.644	A	0.9523
1379	7.254	3.314	A	0.9523
1376	7.269	1.051	A	0.9523
1374	7.276	5.6	A	0.9523
1373	7.284	0.1286	A	0.9523
1368	7.309	32.67	A	0.9523
1361	7.345	12.56	A	0.9523
1359	7.36	58.41	A	0.9523
1356	7.375	9.324	A	0.9523
1347	7.423	35.63	A	0.9523
1344	7.438	121.6	A	0.9523
1328	7.528	17.98	A	0.9523
1324	7.55	10.97	A	0.9523
1315	7.603	28	A	0.9523
1308	7.643	90.05	A	0.9523
1305	7.666	36.97	A	0.9523
1301	7.686	48.07	A	0.9523
1296	7.715	144.4	A	0.9523
1285	7.783	74.36	A	0.9523
1276	7.835	0.4245	A	0.9523
1271	7.87	1.368	A	0.9523
1270	7.876	7.565	A	0.9523
1256	7.959	14.62	A	0.9523
1253	7.983	81.79	A	0.9523
1246	8.027	373.8	A	0.9523
1240	8.065	69.87	A	0.9523
1231	8.123	53.47	A	0.9523
1226	8.157	31.88	A	0.9523
1202	8.32	8.474	A	0.9523
1200	8.333	23.85	A	0.9523
1189	8.407	0.5666	A	0.9523
1185	8.438	87.87	A	0.9523
1175	8.511	0.3114	A	0.9523
1173	8.529	0.7974	A	0.9523
1166	8.574	45.51	A	0.9523
1150	8.699	5.256	A	0.9523
1148	8.714	1.476	A	0.9523
1142	8.76	20.05	A	0.9523
1112	8.989	1.695	A	0.9523
1109	9.013	0.0418	A	0.9523
1087	9.199	0.625	A	0.9523
1085	9.215	13.65	A	0.9523
1081	9.248	5.248	A	0.9523
1030	9.71	3.128	A	0.9563
1020	9.808	4.89	A	0.9563
1019	9.813	1.208	A	0.9563
1002	9.976	38.33	A	0.9563
995.1	10.05	11.15	A	0.9563
987.1	10.13	0.2213	A	0.9563
986.5	10.14	4.721	A	0.9563
986.3	10.14	1.217	A	0.9563
983.4	10.17	0.3268	A	0.9563
981.9	10.18	13.61	A	0.9563
980.5	10.2	5.173	A	0.9563
979.8	10.21	3.526	A	0.9563
977.3	10.23	12.9	A	0.9563
976.7	10.24	40.48	A	0.9563
974.3	10.26	15.5	A	0.9563
965.1	10.36	58.69	A	0.9563
916.1	10.92	168.1	A	0.9563
911.4	10.97	0.1901	A	0.9563
907	11.03	16.78	A	0.9563
906.7	11.03	7.212	A	0.9563
900.2	11.11	0.0315	A	0.9563
895.7	11.17	0.269	A	0.9563
881.5	11.34	1.235	A	0.9563
877.3	11.4	4.793	A	0.9563
845	11.83	10.18	A	0.9563
837.4	11.94	0.1688	A	0.9563
832.6	12.01	7.885	A	0.9563
827.2	12.09	3.246	A	0.9563
819.3	12.21	2.01	A	0.9563
816.9	12.24	11.85	A	0.9563
814	12.28	1.449	A	0.9563
812	12.31	0.2612	A	0.9563
809.9	12.35	1.117	A	0.9563
795.1	12.58	0.2501	A	0.9563
791.8	12.63	36.52	A	0.9563
778.5	12.85	6.327	A	0.9563
772.6	12.94	2.847	A	0.9563
770.2	12.98	0.3469	A	0.9563
769.8	12.99	0.3212	A	0.9563
765.3	13.07	0.4728	A	0.9563
765.1	13.07	0.3082	A	0.9563
753.4	13.27	0.6339	A	0.9563
752.1	13.3	0.9243	A	0.9563
750.3	13.33	2.033	A	0.9563
738	13.55	1.097	A	0.9563
727.5	13.74	17.26	A	0.9563
720	13.89	8.175	A	0.9563
710	14.08	3.194	A	0.9563
703.8	14.21	0.165	A	0.9563
698.6	14.31	0.2527	A	0.9563
697.2	14.34	1.826	A	0.9563
692.7	14.44	0.293	A	0.9563
688.2	14.53	0.6989	A	0.9563
672.6	14.87	1.025	A	0.9563
652.4	15.33	0.1894	A	0.9563
650.2	15.38	0.4348	A	0.9563
640.4	15.62	0.3968	A	0.9563
637.2	15.69	0.0446	A	0.9563
622.2	16.07	0.2208	A	0.9563
617.8	16.19	0.2459	A	0.9563
617	16.21	1.66	A	0.9563
614.2	16.28	0.4499	A	0.9563
611.4	16.36	0.2847	A	0.9563
610.4	16.38	0.0081	A	0.9563
599.8	16.67	0.6464	A	0.9563
592.1	16.89	6.062	A	0.9563
579.3	17.26	0.2365	A	0.9563
574.8	17.4	0.7087	A	0.9563
572.8	17.46	1.128	A	0.9563
569.6	17.56	2.381	A	0.9563
562.7	17.77	8.598	A	0.9563
562.1	17.79	5.667	A	0.9563
555.5	18	6.695	A	0.9563
549	18.21	4.138	A	0.9563
534.4	18.71	0.6026	A	0.9563
533	18.76	0.1028	A	0.9563
532.1	18.79	0.7999	A	0.9563
523.6	19.1	1.832	A	0.9563
509.1	19.64	1.248	A	0.9563
501.6	19.94	5.842	A	0.9563
491.8	20.33	0.2284	A	0.9563
487.9	20.5	2.815	A	0.9563
478.3	20.91	0.5374	A	0.9563
468.7	21.33	0.8096	A	0.9563
453.2	22.07	0.0469	A	0.9563
445.8	22.43	0.1472	A	0.9563
439.9	22.73	0.2644	A	0.9563
415.1	24.09	0.7524	A	0.9563
388.8	25.72	0.1203	A	0.9563
385.1	25.97	0.3961	A	0.9563
382	26.18	0.3478	A	0.9563
378.5	26.42	0.0154	A	0.9563
376	26.59	0.1604	A	0.9563
369.5	27.06	0.5444	A	0.9563
366.9	27.25	0.0643	A	0.9563
349.5	28.61	0.8112	A	0.9563
343.1	29.14	0.1708	A	0.9563
341	29.33	1.029	A	0.9563
338.7	29.52	0.1488	A	0.9563
308.6	32.41	0.1013	A	0.9563
302.4	33.07	2.319	A	0.9563
299.9	33.34	0.1783	A	0.9563
283.5	35.27	0.4801	A	0.9563
277.3	36.06	2.761	A	0.9563
263.9	37.89	0.7528	A	0.9563
243.7	41.04	3.151	A	0.9563
239.5	41.75	2.047	A	0.9563
228.1	43.85	3.051	A	0.9563
226.6	44.14	2.878	A	0.9563
225.1	44.43	0.5822	A	0.9563
220.4	45.38	2.736	A	0.9563
210.8	47.43	0.5802	A	0.9563
208.9	47.87	0.362	A	0.9563
148.2	67.49	0.2778	A	0.9563
144.2	69.37	0.2163	A	0.9563
131.2	76.21	0.0442	A	0.9563
126.8	78.87	0.0261	A	0.9563
107.9	92.64	0.2434	A	0.9563
102.8	97.27	2.572	A	0.9563
71.31	140.2	0.2168	A	0.9563
65.16	153.5	0.9222	A	0.9563
50.02	199.9	3.405	A	0.9563
38.42	260.3	0.0165	A	0.9563
32.01	312.4	0.3258	A	0.9563

Vibrations

Note(s):

#becke3lyp/4-31G geom=check guess=check scf=(xqc,dsymm,novaracc) freq

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