NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3129	3.196	7.532	A	0.9597
3100	3.226	1.408	A	0.9597
3081	3.246	42.25	A	0.9597
3081	3.246	65.71	A	0.9597
3081	3.246	25.43	A	0.9597
3080	3.246	19.71	A	0.9597
3080	3.247	12.37	A	0.9597
3067	3.261	0.1176	A	0.9597
3066	3.261	2.949	A	0.9597
3066	3.262	11.38	A	0.9597
3066	3.262	4.891	A	0.9597
3065	3.263	2.511	A	0.9597
3064	3.263	15.94	A	0.9597
3063	3.265	9.169	A	0.9597
3062	3.265	15.34	A	0.9597
3062	3.266	4.269	A	0.9597
3061	3.267	4.089	A	0.9597
3061	3.267	6.063	A	0.9597
3053	3.276	11.34	A	0.9597
3044	3.285	28.9	A	0.9597
3037	3.292	19.25	A	0.9597
3027	3.303	20.03	A	0.9597
1634	6.122	268.2	A	0.9691
1618	6.18	1.012	A	0.9691
1614	6.195	11.78	A	0.9691
1608	6.217	4.375	A	0.9691
1603	6.237	157.3	A	0.9691
1597	6.263	38.05	A	0.9691
1592	6.282	404.9	A	0.9691
1586	6.304	781	A	0.9691
1579	6.335	124.5	A	0.9691
1578	6.338	187	A	0.9691
1567	6.383	75.59	A	0.9691
1562	6.4	157.5	A	0.9691
1555	6.432	9.95	A	0.9691
1553	6.438	0.0104	A	0.9691
1544	6.478	472.9	A	0.9691
1515	6.601	2.862	A	0.9691
1512	6.614	9.423	A	0.9691
1507	6.634	41.26	A	0.9691
1500	6.666	463.5	A	0.9691
1490	6.71	85.81	A	0.9691
1483	6.741	3.298	A	0.9691
1470	6.804	54.18	A	0.9691
1465	6.824	0.4049	A	0.9691
1463	6.837	48.93	A	0.9691
1458	6.86	1.18	A	0.9691
1450	6.896	15.74	A	0.9691
1449	6.903	171.7	A	0.9691
1445	6.921	8.353	A	0.9691
1442	6.935	22.19	A	0.9691
1431	6.986	17.04	A	0.9691
1424	7.021	1.698	A	0.9691
1421	7.039	4.07	A	0.9691
1417	7.058	4.182	A	0.9691
1409	7.099	6.365	A	0.9691
1405	7.119	2.688	A	0.9691
1402	7.132	3.819	A	0.9691
1401	7.138	4.519	A	0.9691
1397	7.159	5.073	A	0.9691
1395	7.167	23.58	A	0.9691
1392	7.182	12.33	A	0.9691
1389	7.201	10.03	A	0.9691
1386	7.217	19.64	A	0.9691
1380	7.248	27.35	A	0.9691
1378	7.256	6.865	A	0.9691
1366	7.322	104.7	A	0.9691
1361	7.348	129.1	A	0.9691
1358	7.364	27.62	A	0.9691
1354	7.387	311	A	0.9691
1337	7.478	10.09	A	0.9691
1324	7.553	21.24	A	0.9691
1312	7.623	206	A	0.9691
1311	7.627	137.8	A	0.9691
1308	7.644	24.06	A	0.9691
1298	7.702	22.53	A	0.9691
1292	7.74	133.3	A	0.9691
1288	7.762	78.71	A	0.9691
1282	7.798	20.16	A	0.9691
1281	7.803	4.397	A	0.9691
1275	7.843	23.32	A	0.9691
1273	7.858	50.79	A	0.9691
1266	7.896	11.51	A	0.9691
1261	7.931	329.8	A	0.9691
1255	7.967	22.78	A	0.9691
1247	8.018	17.34	A	0.9691
1231	8.124	13.28	A	0.9691
1215	8.23	43.79	A	0.9691
1200	8.33	10.12	A	0.9691
1199	8.339	126.3	A	0.9691
1192	8.392	36.98	A	0.9691
1184	8.445	7.417	A	0.9691
1182	8.464	98.86	A	0.9691
1173	8.528	21.55	A	0.9691
1165	8.581	97.99	A	0.9691
1161	8.617	31.18	A	0.9691
1157	8.641	23.44	A	0.9691
1153	8.67	3.924	A	0.9691
1138	8.786	4.254	A	0.9691
1121	8.92	6.97	A	0.9691
1114	8.98	14.04	A	0.9691
1103	9.064	8.141	A	0.9691
1092	9.156	17.81	A	0.9691
1070	9.346	9.527	A	0.9794
1043	9.588	169.7	A	0.9794
1033	9.682	30.51	A	0.9794
1031	9.7	73.75	A	0.9794
1021	9.798	20.22	A	0.9794
993.9	10.06	15.58	A	0.9794
992.3	10.08	20.01	A	0.9794
989.3	10.11	8.454	A	0.9794
982.7	10.18	1.126	A	0.9794
970.3	10.31	47.91	A	0.9794
969.5	10.31	85.16	A	0.9794
969.1	10.32	7.615	A	0.9794
966	10.35	1.447	A	0.9794
963.5	10.38	6.644	A	0.9794
962.5	10.39	0.5769	A	0.9794
956.1	10.46	4.563	A	0.9794
949.5	10.53	5.813	A	0.9794
937.4	10.67	33.73	A	0.9794
919.1	10.88	81.58	A	0.9794
915.5	10.92	7.113	A	0.9794
904.6	11.05	92.65	A	0.9794
897.5	11.14	2.794	A	0.9794
891.8	11.21	9.101	A	0.9794
885.1	11.3	1.656	A	0.9794
882.1	11.34	10.27	A	0.9794
871.7	11.47	1.746	A	0.9794
859	11.64	15.63	A	0.9794
852.2	11.73	4.937	A	0.9794
832.7	12.01	8.201	A	0.9794
831.6	12.02	2.425	A	0.9794
825.2	12.12	0.5607	A	0.9794
824.3	12.13	7.3	A	0.9794
820.9	12.18	4.487	A	0.9794
818.8	12.21	0.0965	A	0.9794
817.4	12.23	3.98	A	0.9794
808	12.38	0.6359	A	0.9794
795.9	12.57	0.6119	A	0.9794
792.6	12.62	2.515	A	0.9794
790.6	12.65	32.59	A	0.9794
748.6	13.36	0.7518	A	0.9794
746.2	13.4	0.1159	A	0.9794
744.6	13.43	0.1964	A	0.9794
739.8	13.52	0.1974	A	0.9794
738.9	13.53	0.025	A	0.9794
736.3	13.58	0.0394	A	0.9794
734.9	13.61	0.141	A	0.9794
733.9	13.63	1.116	A	0.9794
729	13.72	0.1877	A	0.9794
709.7	14.09	9.449	A	0.9794
703.9	14.21	0.2574	A	0.9794
690.2	14.49	4.026	A	0.9794
682	14.66	1.711	A	0.9794
675.3	14.81	4.594	A	0.9794
662.2	15.1	1.252	A	0.9794
647	15.46	0.1175	A	0.9794
645.8	15.48	0.3109	A	0.9794
644	15.53	0.3924	A	0.9794
631.3	15.84	4.094	A	0.9794
625.6	15.99	0.0162	A	0.9794
621.5	16.09	1.036	A	0.9794
618.9	16.16	2.513	A	0.9794
613.5	16.3	0.5238	A	0.9794
608.1	16.45	2.974	A	0.9794
602.8	16.59	0.1414	A	0.9794
600.9	16.64	1.223	A	0.9794
599.6	16.68	0.841	A	0.9794
591.8	16.9	0.2888	A	0.9794
586.8	17.04	1.127	A	0.9794
585.4	17.08	0.1854	A	0.9794
583.8	17.13	0.002	A	0.9794
578.2	17.29	1.669	A	0.9794
565.9	17.67	14.77	A	0.9794
564.7	17.71	0.3788	A	0.9794
563.6	17.74	3.421	A	0.9794
562.5	17.78	7.155	A	0.9794
560.8	17.83	0.4619	A	0.9794
545.8	18.32	2.812	A	0.9794
541.5	18.47	1.604	A	0.9794
534.5	18.71	0.2143	A	0.9794
528.4	18.93	0.9249	A	0.9794
524.2	19.08	0.5387	A	0.9794
500.4	19.98	2.093	A	0.9794
494	20.24	0.1868	A	0.9794
489.8	20.42	0.765	A	0.9794
484.1	20.66	0.1674	A	0.9794
472.2	21.18	1.839	A	0.9794
463.7	21.56	0.112	A	0.9794
453	22.08	1.394	A	0.9794
447.8	22.33	0.155	A	0.9794
441	22.68	0.5674	A	0.9794
403.5	24.78	16.1	A	0.9794
398.1	25.12	4.357	A	0.9794
390	25.64	1.418	A	0.9794
387	25.84	1.008	A	0.9794
385.9	25.92	0.4796	A	0.9794
383.6	26.07	1.074	A	0.9794
372.7	26.83	0.9378	A	0.9794
367.3	27.23	0.1375	A	0.9794
365.3	27.38	2.096	A	0.9794
351.6	28.44	0.9943	A	0.9794
346.2	28.89	1.557	A	0.9794
330.6	30.25	0.3106	A	0.9794
328.7	30.43	0.5686	A	0.9794
320.9	31.16	6.165	A	0.9794
300.1	33.32	9.19	A	0.9794
295.6	33.83	4.105	A	0.9794
291.4	34.31	0.4122	A	0.9794
282	35.47	0.7686	A	0.9794
266.2	37.56	4.963	A	0.9794
261	38.31	9.765	A	0.9794
240.7	41.55	2.848	A	0.9794
237.7	42.07	3.755	A	0.9794
233.8	42.77	1.136	A	0.9794
230.8	43.32	2.052	A	0.9794
224	44.65	1.294	A	0.9794
220	45.46	3.323	A	0.9794
207.9	48.1	3.872	A	0.9794
193.7	51.63	0.1484	A	0.9794
188.2	53.13	1.844	A	0.9794
150.2	66.57	1.538	A	0.9794
142.3	70.27	0.0633	A	0.9794
134.2	74.5	1.284	A	0.9794
129.3	77.36	0.1258	A	0.9794
107	93.45	0.8673	A	0.9794
100.4	99.58	0.2434	A	0.9794
74.13	134.9	0.0793	A	0.9794
56.71	176.3	2.489	A	0.9794
54.19	184.5	0.4264	A	0.9794
44.04	227.1	0.4469	A	0.9794
37.59	266	0.0469	A	0.9794
21.74	459.9	0.3584	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