NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3135	3.189	17.67	A	0.9597
3128	3.197	8.206	A	0.9597
3125	3.2	31.78	A	0.9597
3101	3.225	79.75	A	0.9597
3098	3.228	67.02	A	0.9597
3098	3.228	50.41	A	0.9597
3097	3.228	157.3	A	0.9597
3094	3.232	20.37	A	0.9597
3091	3.235	1.83	A	0.9597
3091	3.235	17.1	A	0.9597
3089	3.237	26.02	A	0.9597
3086	3.241	18.14	A	0.9597
3083	3.244	2.622	A	0.9597
3082	3.245	7.01	A	0.9597
3078	3.249	6.24	A	0.9597
3077	3.25	11.49	A	0.9597
3069	3.258	3.27	A	0.9597
3069	3.259	9.026	A	0.9597
3063	3.264	30.37	A	0.9597
3063	3.265	48.53	A	0.9597
3060	3.268	52.65	A	0.9597
3059	3.269	92.69	A	0.9597
3056	3.272	93.04	A	0.9597
3046	3.283	5.546	A	0.9597
3044	3.285	18.96	A	0.9597
3043	3.286	4.202	A	0.9597
3041	3.289	93.26	A	0.9597
3040	3.29	17.96	A	0.9597
1613	6.201	1.921	A	0.9691
1609	6.216	7.763	A	0.9691
1608	6.219	2.771	A	0.9691
1605	6.23	49.98	A	0.9691
1601	6.247	8.623	A	0.9691
1598	6.259	79.32	A	0.9691
1587	6.303	69.58	A	0.9691
1578	6.338	857.1	A	0.9691
1575	6.348	2.625	A	0.9691
1574	6.353	0.8188	A	0.9691
1573	6.356	1745	A	0.9691
1569	6.374	194.8	A	0.9691
1559	6.415	18.85	A	0.9691
1552	6.444	942.9	A	0.9691
1546	6.469	518.8	A	0.9691
1534	6.518	192.1	A	0.9691
1524	6.561	131.1	A	0.9691
1522	6.572	20.45	A	0.9691
1511	6.618	0.2884	A	0.9691
1497	6.679	13.95	A	0.9691
1492	6.701	269.6	A	0.9691
1490	6.71	113.4	A	0.9691
1487	6.726	124.1	A	0.9691
1480	6.759	18.71	A	0.9691
1478	6.768	130.5	A	0.9691
1469	6.807	52.32	A	0.9691
1462	6.84	79.07	A	0.9691
1456	6.868	73.33	A	0.9691
1453	6.881	68.14	A	0.9691
1446	6.914	181	A	0.9691
1445	6.919	57.82	A	0.9691
1433	6.977	183.7	A	0.9691
1429	7	576.3	A	0.9691
1421	7.035	15.59	A	0.9691
1417	7.056	2.373	A	0.9691
1395	7.17	42.63	A	0.9691
1387	7.212	248.2	A	0.9691
1374	7.275	33.2	A	0.9691
1368	7.311	68.92	A	0.9691
1364	7.332	14.47	A	0.9691
1358	7.364	169.4	A	0.9691
1353	7.392	162	A	0.9691
1342	7.453	277.9	A	0.9691
1339	7.466	56.83	A	0.9691
1336	7.487	52.57	A	0.9691
1333	7.5	25.43	A	0.9691
1331	7.514	348.9	A	0.9691
1326	7.541	52.71	A	0.9691
1323	7.559	310.4	A	0.9691
1317	7.595	73.89	A	0.9691
1315	7.607	139.1	A	0.9691
1308	7.646	62.68	A	0.9691
1306	7.654	601.4	A	0.9691
1302	7.679	28.05	A	0.9691
1296	7.715	141.4	A	0.9691
1293	7.734	498.8	A	0.9691
1283	7.795	504.6	A	0.9691
1279	7.819	184.2	A	0.9691
1272	7.863	448.5	A	0.9691
1263	7.915	258.1	A	0.9691
1259	7.945	8.331	A	0.9691
1253	7.983	26.67	A	0.9691
1247	8.019	41.62	A	0.9691
1243	8.044	462.9	A	0.9691
1239	8.072	57.92	A	0.9691
1233	8.113	12.15	A	0.9691
1230	8.131	1090	A	0.9691
1225	8.164	170.7	A	0.9691
1209	8.275	129.7	A	0.9691
1206	8.295	2788	A	0.9691
1200	8.334	59.06	A	0.9691
1183	8.453	4.143	A	0.9691
1178	8.487	126	A	0.9691
1170	8.545	151.3	A	0.9691
1164	8.588	18.33	A	0.9691
1162	8.606	18.05	A	0.9691
1161	8.614	63.17	A	0.9691
1150	8.694	2.094	A	0.9691
1144	8.739	0.7167	A	0.9691
1126	8.883	1.58	A	0.9691
1124	8.894	15.23	A	0.9691
1118	8.947	15.76	A	0.9691
1108	9.028	81.24	A	0.9691
1100	9.091	80.41	A	0.9691
1092	9.159	54.2	A	0.9691
1085	9.213	94.19	A	0.9794
1073	9.317	12.94	A	0.9794
1070	9.346	88.72	A	0.9794
1067	9.376	7.212	A	0.9794
1063	9.408	37.32	A	0.9794
1055	9.475	59.92	A	0.9794
1055	9.48	29.69	A	0.9794
1039	9.628	44.69	A	0.9794
1031	9.698	44.94	A	0.9794
998.1	10.02	4.494	A	0.9794
996.6	10.03	76.4	A	0.9794
993.8	10.06	74.09	A	0.9794
987.7	10.12	2.863	A	0.9794
941.3	10.62	0.013	A	0.9794
936.7	10.68	11.73	A	0.9794
934.7	10.7	0.01	A	0.9794
934.1	10.71	0.0043	A	0.9794
930.8	10.74	0.002	A	0.9794
912.1	10.96	0.6193	A	0.9794
907.5	11.02	2.004	A	0.9794
904.6	11.05	1.219	A	0.9794
900	11.11	0.9761	A	0.9794
897.3	11.15	0.1355	A	0.9794
888.4	11.26	189.6	A	0.9794
887.3	11.27	0.8566	A	0.9794
885	11.3	0.0426	A	0.9794
868	11.52	0.7094	A	0.9794
862.3	11.6	2.916	A	0.9794
862.1	11.6	18.78	A	0.9794
843.5	11.86	0.3524	A	0.9794
839	11.92	1.482	A	0.9794
835	11.98	1.384	A	0.9794
830.5	12.04	0.8206	A	0.9794
828.5	12.07	3.255	A	0.9794
816.3	12.25	0.1526	A	0.9794
814	12.29	1.983	A	0.9794
806	12.41	15.21	A	0.9794
794	12.59	1.939	A	0.9794
789.4	12.67	10.86	A	0.9794
783.7	12.76	46.37	A	0.9794
779.7	12.83	8.328	A	0.9794
773.6	12.93	27.85	A	0.9794
771.1	12.97	20.13	A	0.9794
766.1	13.05	2.97	A	0.9794
764.2	13.08	13.97	A	0.9794
759.1	13.17	1.423	A	0.9794
755.6	13.23	11.61	A	0.9794
748.8	13.36	16.29	A	0.9794
744.4	13.43	59.03	A	0.9794
743.7	13.45	25.06	A	0.9794
742.8	13.46	24.8	A	0.9794
742.4	13.47	1.932	A	0.9794
735.6	13.59	1.444	A	0.9794
731.9	13.66	16.86	A	0.9794
723.1	13.83	3.584	A	0.9794
721.9	13.85	0.5776	A	0.9794
720.5	13.88	4.31	A	0.9794
711.5	14.05	0.0769	A	0.9794
707.8	14.13	9.975	A	0.9794
705.2	14.18	7.85	A	0.9794
701.2	14.26	2.496	A	0.9794
692.9	14.43	1.259	A	0.9794
685.1	14.6	0.9491	A	0.9794
682.3	14.66	17.82	A	0.9794
681	14.68	1.256	A	0.9794
670.4	14.92	0.19	A	0.9794
667.8	14.97	0.6665	A	0.9794
658.1	15.2	0.1033	A	0.9794
656.7	15.23	5.7	A	0.9794
643.8	15.53	2.519	A	0.9794
631.9	15.83	12.66	A	0.9794
629.4	15.89	0.0361	A	0.9794
625.1	16	0.4227	A	0.9794
623.7	16.03	1.46	A	0.9794
619.4	16.14	10.49	A	0.9794
619.3	16.15	0.8862	A	0.9794
605	16.53	2.324	A	0.9794
599	16.69	12.52	A	0.9794
598.5	16.71	3.694	A	0.9794
587.2	17.03	0.952	A	0.9794
578.5	17.29	0.0188	A	0.9794
575	17.39	7.027	A	0.9794
571	17.51	0.1178	A	0.9794
556.9	17.96	1.095	A	0.9794
556.1	17.98	0.0606	A	0.9794
552.2	18.11	9.637	A	0.9794
543.3	18.41	0.3155	A	0.9794
540.1	18.52	1.483	A	0.9794
525	19.05	4.248	A	0.9794
521.7	19.17	0.1937	A	0.9794
519.3	19.26	2.026	A	0.9794
502.7	19.89	17.29	A	0.9794
499.7	20.01	0.2971	A	0.9794
479.4	20.86	0.1175	A	0.9794
477.2	20.95	1.47	A	0.9794
472.6	21.16	0.115	A	0.9794
465.8	21.47	0.2252	A	0.9794
452.4	22.1	0.1321	A	0.9794
447.4	22.35	0.168	A	0.9794
445.1	22.46	16.03	A	0.9794
443.7	22.54	0.5958	A	0.9794
433.4	23.08	5.431	A	0.9794
433.2	23.08	36.99	A	0.9794
415.5	24.07	31.75	A	0.9794
410.9	24.34	0.0827	A	0.9794
407.8	24.52	1.715	A	0.9794
402	24.87	6.182	A	0.9794
385.1	25.97	0.0261	A	0.9794
373.5	26.77	0.618	A	0.9794
371.4	26.93	9.896	A	0.9794
344.8	29	6.853	A	0.9794
341.7	29.26	0.0027	A	0.9794
315	31.75	0.1811	A	0.9794
307.5	32.52	0.0292	A	0.9794
303.9	32.91	0.4768	A	0.9794
296.3	33.75	0.1557	A	0.9794
292.7	34.17	1.856	A	0.9794
281.6	35.51	0.4381	A	0.9794
276.3	36.19	23.49	A	0.9794
271.2	36.88	0.0644	A	0.9794
264.6	37.8	0.0015	A	0.9794
251.7	39.74	0.1176	A	0.9794
219	45.66	0.0242	A	0.9794
214.3	46.67	1.251	A	0.9794
187.7	53.27	0.1363	A	0.9794
164.1	60.94	2.816	A	0.9794
158.9	62.93	0.4271	A	0.9794
150.4	66.5	7.56	A	0.9794
138.5	72.18	0.1177	A	0.9794
126.4	79.14	0.0024	A	0.9794
123.4	81.05	0.2112	A	0.9794
120.2	83.21	1.572	A	0.9794
113	88.46	0.2669	A	0.9794
73.39	136.3	0.5649	A	0.9794
70.28	142.3	0.0079	A	0.9794
68.13	146.8	0.0741	A	0.9794
67.91	147.3	0.094	A	0.9794
57.32	174.5	0.1442	A	0.9794
53.03	188.6	0.0872	A	0.9794
42.44	235.6	0.0462	A	0.9794
32.31	309.5	0.0218	A	0.9794
16.73	597.6	0.0036	A	0.9794
9.208	1086	0.0208	A	0.9794
5.903	1694	0.0001	A	0.9794
3.622	2761	0.0032	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