NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3057	3.271	24.25	A	0.9597
2962	3.376	74.49	A	0.9597
2961	3.377	36.4	A	0.9597
2961	3.378	13.63	A	0.9597
2959	3.38	28.96	A	0.9597
2958	3.38	68.93	A	0.9597
2957	3.381	16.04	A	0.9597
2957	3.382	106.2	A	0.9597
2956	3.383	17.93	A	0.9597
2955	3.384	10.71	A	0.9597
2955	3.384	20.16	A	0.9597
2943	3.398	16	A	0.9597
2878	3.475	39.91	A	0.9597
2876	3.477	30.67	A	0.9597
2875	3.478	36.13	A	0.9597
2873	3.481	99.82	A	0.9597
2870	3.484	55.04	A	0.9597
2869	3.485	24.07	A	0.9597
2867	3.488	73.19	A	0.9597
2865	3.491	33.43	A	0.9597
2864	3.492	69.04	A	0.9597
2859	3.497	11.45	A	0.9597
2859	3.497	4.079	A	0.9597
2859	3.498	120.6	A	0.9597
2858	3.499	46.08	A	0.9597
2851	3.507	29.19	A	0.9597
2849	3.51	31.48	A	0.9597
2847	3.512	31.41	A	0.9597
2843	3.518	21.54	A	0.9597
2841	3.52	137.5	A	0.9597
2833	3.53	4.826	A	0.9597
2824	3.541	39.59	A	0.9597
2811	3.558	67.15	A	0.9597
2810	3.559	77.38	A	0.9597
2808	3.562	61.52	A	0.9597
1661	6.022	124.3	A	0.9691
1651	6.057	21.03	A	0.9691
1641	6.095	15.06	A	0.9691
1634	6.121	50.87	A	0.9691
1616	6.187	269.6	A	0.9691
1600	6.249	318.9	A	0.9691
1600	6.251	107.8	A	0.9691
1579	6.333	194.9	A	0.9691
1573	6.357	83.69	A	0.9691
1563	6.398	1.36	A	0.9691
1561	6.408	13.36	A	0.9691
1549	6.455	20.19	A	0.9691
1524	6.563	47.27	A	0.9691
1515	6.6	200	A	0.9691
1504	6.648	22.2	A	0.9691
1478	6.766	90.15	A	0.9691
1467	6.816	128.3	A	0.9691
1459	6.854	1.616	A	0.9691
1459	6.855	8.038	A	0.9691
1458	6.857	8.517	A	0.9691
1458	6.86	2.514	A	0.9691
1457	6.862	0.2024	A	0.9691
1449	6.901	4.982	A	0.9691
1449	6.901	11.21	A	0.9691
1449	6.903	10.74	A	0.9691
1448	6.906	2.64	A	0.9691
1447	6.909	4.164	A	0.9691
1445	6.921	93.85	A	0.9691
1441	6.941	142.5	A	0.9691
1438	6.953	101.1	A	0.9691
1428	7.004	159.4	A	0.9691
1427	7.006	26.29	A	0.9691
1425	7.015	77.35	A	0.9691
1423	7.026	56.56	A	0.9691
1423	7.029	15.08	A	0.9691
1415	7.069	189.4	A	0.9691
1412	7.081	41.99	A	0.9691
1407	7.109	192.5	A	0.9691
1401	7.138	3.398	A	0.9691
1395	7.167	380	A	0.9691
1392	7.185	353	A	0.9691
1386	7.217	94.11	A	0.9691
1377	7.263	34.06	A	0.9691
1374	7.279	12.07	A	0.9691
1372	7.288	11.54	A	0.9691
1369	7.304	152.9	A	0.9691
1360	7.352	21.5	A	0.9691
1359	7.359	109	A	0.9691
1358	7.364	0.2281	A	0.9691
1351	7.399	15.85	A	0.9691
1350	7.409	96.81	A	0.9691
1344	7.442	17.53	A	0.9691
1338	7.472	0.271	A	0.9691
1336	7.483	7.145	A	0.9691
1336	7.487	1.349	A	0.9691
1335	7.488	3.779	A	0.9691
1334	7.497	55.4	A	0.9691
1332	7.509	18.74	A	0.9691
1331	7.513	17.91	A	0.9691
1330	7.521	30.74	A	0.9691
1320	7.577	213.1	A	0.9691
1304	7.671	45.95	A	0.9691
1303	7.675	29.72	A	0.9691
1292	7.737	38.48	A	0.9691
1288	7.764	34.15	A	0.9691
1248	8.014	30.52	A	0.9691
1247	8.02	41.26	A	0.9691
1247	8.022	47	A	0.9691
1244	8.036	34.91	A	0.9691
1244	8.041	7.978	A	0.9691
1242	8.051	0.9538	A	0.9691
1234	8.103	4.626	A	0.9691
1229	8.137	3.366	A	0.9691
1222	8.181	1.761	A	0.9691
1211	8.256	18.7	A	0.9691
1208	8.281	5.064	A	0.9691
1206	8.291	0.5177	A	0.9691
1197	8.352	6.935	A	0.9691
1195	8.369	50.5	A	0.9691
1187	8.421	1.965	A	0.9691
1184	8.447	15.11	A	0.9691
1181	8.471	0.5758	A	0.9691
1163	8.6	0.8356	A	0.9691
1160	8.623	4.438	A	0.9691
1153	8.67	1.935	A	0.9691
1145	8.731	4.255	A	0.9691
1140	8.773	1.543	A	0.9691
1136	8.801	4.223	A	0.9691
1134	8.817	0.8305	A	0.9691
1131	8.841	4.677	A	0.9691
1129	8.858	0.5868	A	0.9691
1127	8.876	11.01	A	0.9691
1126	8.881	2.919	A	0.9691
1120	8.926	13.17	A	0.9691
1117	8.95	5.941	A	0.9691
1112	8.993	7.483	A	0.9691
1109	9.021	5.218	A	0.9691
1103	9.07	8.401	A	0.9691
1097	9.112	11.4	A	0.9691
1086	9.209	0.8009	A	0.9691
1080	9.258	5.121	A	0.9794
1074	9.31	9.427	A	0.9794
1059	9.441	13.64	A	0.9794
1039	9.62	26.79	A	0.9794
1038	9.631	21.07	A	0.9794
1033	9.677	0.6254	A	0.9794
1030	9.711	0.7047	A	0.9794
1024	9.762	1.751	A	0.9794
1022	9.782	3.684	A	0.9794
1009	9.913	0.4874	A	0.9794
1001	9.985	28.11	A	0.9794
999	10.01	40.3	A	0.9794
997.3	10.03	13.64	A	0.9794
988.7	10.11	12.03	A	0.9794
976.7	10.24	15.74	A	0.9794
969.4	10.32	2.34	A	0.9794
969	10.32	3.1	A	0.9794
947.1	10.56	5.98	A	0.9794
944	10.59	5.398	A	0.9794
934.8	10.7	55.06	A	0.9794
929.8	10.76	30.1	A	0.9794
915.9	10.92	1.454	A	0.9794
910	10.99	0.153	A	0.9794
905	11.05	2.71	A	0.9794
901.8	11.09	0.8385	A	0.9794
899.2	11.12	0.1644	A	0.9794
889.4	11.24	0.0617	A	0.9794
881	11.35	3.967	A	0.9794
872.9	11.46	0.5651	A	0.9794
851.4	11.75	4.511	A	0.9794
835.7	11.97	11.99	A	0.9794
833.7	12	0.3117	A	0.9794
824.9	12.12	9.858	A	0.9794
822.4	12.16	7.643	A	0.9794
799.1	12.51	9.302	A	0.9794
788.8	12.68	4.519	A	0.9794
781.8	12.79	24.95	A	0.9794
777.8	12.86	4.752	A	0.9794
771.7	12.96	0.8509	A	0.9794
770.2	12.98	9.211	A	0.9794
754.7	13.25	1.098	A	0.9794
749	13.35	3.727	A	0.9794
730.9	13.68	0.7147	A	0.9794
716.4	13.96	1.684	A	0.9794
714.2	14	6.909	A	0.9794
706.3	14.16	0.383	A	0.9794
703.2	14.22	0.3692	A	0.9794
696.9	14.35	1.688	A	0.9794
690.6	14.48	2.022	A	0.9794
678.3	14.74	3.622	A	0.9794
675.3	14.81	0.9642	A	0.9794
667.8	14.97	5.496	A	0.9794
661.4	15.12	0.7117	A	0.9794
645.1	15.5	0.3157	A	0.9794
632.2	15.82	0.0995	A	0.9794
629.8	15.88	0.1707	A	0.9794
618.6	16.17	0.516	A	0.9794
618.2	16.18	1.181	A	0.9794
603.7	16.56	5.161	A	0.9794
592.7	16.87	6.762	A	0.9794
592.3	16.88	23.86	A	0.9794
584.3	17.12	16.12	A	0.9794
567.2	17.63	2.175	A	0.9794
562.5	17.78	0.5098	A	0.9794
560.7	17.84	0.7728	A	0.9794
555.2	18.01	1.589	A	0.9794
551	18.15	7.282	A	0.9794
548.1	18.24	1.143	A	0.9794
546	18.32	0.2249	A	0.9794
544.9	18.35	0.9666	A	0.9794
528.4	18.92	2.129	A	0.9794
513.2	19.49	2.138	A	0.9794
510.1	19.6	1.252	A	0.9794
497.1	20.12	1.906	A	0.9794
495.1	20.2	0.6235	A	0.9794
481	20.79	1.157	A	0.9794
480	20.83	8.942	A	0.9794
472	21.19	0.5381	A	0.9794
456.8	21.89	2.679	A	0.9794
452.4	22.1	3.037	A	0.9794
448	22.32	1.422	A	0.9794
446.3	22.41	1.7	A	0.9794
442.7	22.59	6.723	A	0.9794
441.6	22.65	2.188	A	0.9794
408.8	24.46	2.622	A	0.9794
399.1	25.06	2.664	A	0.9794
392	25.51	2.167	A	0.9794
380.7	26.27	0.4908	A	0.9794
372.8	26.82	2.053	A	0.9794
364	27.48	0.4348	A	0.9794
357.7	27.96	0.2221	A	0.9794
351.3	28.47	1.139	A	0.9794
347.8	28.75	0.2368	A	0.9794
334.1	29.93	1.358	A	0.9794
327.2	30.56	3.47	A	0.9794
325.6	30.71	0.0827	A	0.9794
321.7	31.08	4.873	A	0.9794
317	31.54	0.214	A	0.9794
312.1	32.04	1.441	A	0.9794
297.9	33.56	0.321	A	0.9794
259.8	38.49	0.6231	A	0.9794
255.2	39.18	0.1551	A	0.9794
248.6	40.22	0.2364	A	0.9794
240.7	41.55	1.844	A	0.9794
240.4	41.6	0.2259	A	0.9794
227.8	43.9	3.587	A	0.9794
220	45.45	3.293	A	0.9794
204.6	48.88	2.639	A	0.9794
198	50.49	1.412	A	0.9794
192.5	51.95	0.8414	A	0.9794
184.9	54.07	1.109	A	0.9794
181	55.24	0.3647	A	0.9794
174.1	57.42	0.4379	A	0.9794
163.2	61.26	0.3377	A	0.9794
139.8	71.55	2.525	A	0.9794
130.4	76.7	0.1618	A	0.9794
129.3	77.33	0.1737	A	0.9794
118.3	84.51	0.1776	A	0.9794
109	91.72	0.2026	A	0.9794
89.97	111.1	0.5752	A	0.9794
82.93	120.6	0.2192	A	0.9794
70.6	141.6	0.1042	A	0.9794
61.4	162.9	4.61	A	0.9794
53.6	186.6	0.0855	A	0.9794
22.6	442.5	0.0396	A	0.9794
21.76	459.6	0.0866	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