NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3156	3.168	5.672	A	0.9597
3151	3.173	14.51	A	0.9597
3142	3.183	12.72	A	0.9597
3139	3.185	14.88	A	0.9597
3135	3.19	4.793	A	0.9597
3133	3.192	2.417	A	0.9597
3128	3.197	45.42	A	0.9597
3126	3.199	11.57	A	0.9597
3122	3.203	0.4827	A	0.9597
3117	3.208	0.5257	A	0.9597
3114	3.211	1.962	A	0.9597
3111	3.214	3.745	A	0.9597
3110	3.216	2.869	A	0.9597
3109	3.216	11.44	A	0.9597
3108	3.217	2.199	A	0.9597
3107	3.219	5.482	A	0.9597
3106	3.219	9.804	A	0.9597
3098	3.227	15.42	A	0.9597
3097	3.229	3.179	A	0.9597
3094	3.232	3.525	A	0.9597
3093	3.233	3.318	A	0.9597
3091	3.235	1.041	A	0.9597
3090	3.237	3.768	A	0.9597
3086	3.241	0.0201	A	0.9597
3084	3.243	0.0547	A	0.9597
3080	3.247	0.0509	A	0.9597
1612	6.205	15.92	A	0.9691
1609	6.214	16.89	A	0.9691
1606	6.226	354.2	A	0.9691
1602	6.243	109.1	A	0.9691
1595	6.27	153.4	A	0.9691
1591	6.287	2227	A	0.9691
1589	6.295	479.2	A	0.9691
1583	6.315	57.95	A	0.9691
1573	6.358	595.4	A	0.9691
1566	6.386	55.03	A	0.9691
1558	6.417	395.3	A	0.9691
1551	6.448	131.3	A	0.9691
1540	6.492	272.5	A	0.9691
1533	6.521	9.822	A	0.9691
1530	6.534	46.85	A	0.9691
1526	6.551	35.9	A	0.9691
1515	6.6	1.187	A	0.9691
1508	6.632	9.791	A	0.9691
1501	6.664	1.595	A	0.9691
1492	6.704	119.7	A	0.9691
1485	6.733	2.842	A	0.9691
1484	6.739	60.08	A	0.9691
1469	6.81	4.986	A	0.9691
1467	6.814	113.9	A	0.9691
1465	6.827	138.6	A	0.9691
1455	6.871	70.48	A	0.9691
1452	6.889	308.8	A	0.9691
1450	6.899	9.729	A	0.9691
1440	6.945	66.32	A	0.9691
1435	6.97	104	A	0.9691
1432	6.981	83.75	A	0.9691
1426	7.011	25.13	A	0.9691
1401	7.138	9.892	A	0.9691
1399	7.149	68.51	A	0.9691
1389	7.199	50.29	A	0.9691
1378	7.255	101.4	A	0.9691
1371	7.293	35.16	A	0.9691
1368	7.31	137.3	A	0.9691
1365	7.328	181	A	0.9691
1360	7.35	42.39	A	0.9691
1356	7.373	148.5	A	0.9691
1346	7.427	22.48	A	0.9691
1340	7.463	22.25	A	0.9691
1336	7.486	115	A	0.9691
1335	7.489	155.8	A	0.9691
1331	7.511	745.4	A	0.9691
1326	7.543	211.7	A	0.9691
1314	7.609	74.21	A	0.9691
1310	7.633	81.66	A	0.9691
1301	7.685	793.1	A	0.9691
1299	7.696	346.4	A	0.9691
1296	7.717	33	A	0.9691
1283	7.793	121.1	A	0.9691
1274	7.848	90.61	A	0.9691
1263	7.915	57.07	A	0.9691
1259	7.945	65	A	0.9691
1256	7.961	3.988	A	0.9691
1254	7.972	55.74	A	0.9691
1251	7.993	544.1	A	0.9691
1249	8.009	1079	A	0.9691
1241	8.058	451	A	0.9691
1237	8.085	137.7	A	0.9691
1225	8.166	7.135	A	0.9691
1215	8.232	106.9	A	0.9691
1199	8.341	41.28	A	0.9691
1192	8.386	11.68	A	0.9691
1182	8.46	26.5	A	0.9691
1180	8.478	16.15	A	0.9691
1176	8.502	17.17	A	0.9691
1171	8.539	105	A	0.9691
1155	8.66	25.72	A	0.9691
1135	8.81	16.73	A	0.9691
1132	8.838	37.16	A	0.9691
1115	8.968	26.31	A	0.9691
1108	9.023	23.16	A	0.9691
1105	9.047	11.41	A	0.9691
1102	9.076	105.5	A	0.9691
1083	9.232	42.34	A	0.9794
1075	9.301	16.84	A	0.9794
1069	9.351	38.08	A	0.9794
1064	9.399	12.23	A	0.9794
1058	9.448	42.41	A	0.9794
1055	9.476	46.26	A	0.9794
1042	9.595	7.61	A	0.9794
1024	9.764	9.134	A	0.9794
996.3	10.04	0.129	A	0.9794
995.6	10.04	65.36	A	0.9794
992.2	10.08	52.27	A	0.9794
991	10.09	0.4852	A	0.9794
990.7	10.09	3.881	A	0.9794
985.8	10.14	32.26	A	0.9794
983.1	10.17	0.0701	A	0.9794
980.6	10.2	0.0278	A	0.9794
977.8	10.23	0.0269	A	0.9794
959.2	10.43	0.2743	A	0.9794
948.6	10.54	0.0382	A	0.9794
945.8	10.57	0.0185	A	0.9794
943.9	10.59	0.7134	A	0.9794
934.2	10.7	13.65	A	0.9794
932.9	10.72	0.0573	A	0.9794
928.1	10.77	0.0602	A	0.9794
910.9	10.98	0.3517	A	0.9794
904.9	11.05	0.3161	A	0.9794
884.5	11.31	54.37	A	0.9794
873.3	11.45	35.85	A	0.9794
861.2	11.61	1.19	A	0.9794
860.2	11.62	0.0443	A	0.9794
858.1	11.65	0.2167	A	0.9794
848.8	11.78	26.15	A	0.9794
838.4	11.93	1.207	A	0.9794
829.2	12.06	40.14	A	0.9794
813.3	12.3	4.346	A	0.9794
807.9	12.38	6.703	A	0.9794
801.9	12.47	5.022	A	0.9794
798.7	12.52	10.09	A	0.9794
796.3	12.56	9.902	A	0.9794
794.4	12.59	68.68	A	0.9794
785.1	12.74	42.75	A	0.9794
770	12.99	11.41	A	0.9794
766.6	13.04	41.36	A	0.9794
763.1	13.1	57.66	A	0.9794
762.5	13.11	5.046	A	0.9794
760.2	13.15	18.65	A	0.9794
752.4	13.29	46.46	A	0.9794
741	13.5	9.229	A	0.9794
726.2	13.77	57.72	A	0.9794
724.2	13.81	6.173	A	0.9794
715.7	13.97	0.7552	A	0.9794
714.8	13.99	0.4203	A	0.9794
707.2	14.14	7.922	A	0.9794
701.1	14.26	83.57	A	0.9794
700.6	14.27	20.3	A	0.9794
697.9	14.33	1.202	A	0.9794
692.2	14.45	5.437	A	0.9794
691.7	14.46	6.464	A	0.9794
683.5	14.63	5.229	A	0.9794
677	14.77	0.6258	A	0.9794
672.8	14.86	36.49	A	0.9794
652	15.34	41.49	A	0.9794
643.9	15.53	26.63	A	0.9794
641.5	15.59	2.207	A	0.9794
630.7	15.86	0.4548	A	0.9794
622.2	16.07	1.419	A	0.9794
619.8	16.14	14.88	A	0.9794
614.1	16.28	0.5563	A	0.9794
612.2	16.34	32.05	A	0.9794
610.7	16.37	7.448	A	0.9794
600.1	16.66	3.275	A	0.9794
597.4	16.74	0.2092	A	0.9794
591.2	16.91	13.04	A	0.9794
572.8	17.46	1.162	A	0.9794
561.5	17.81	4.545	A	0.9794
556.3	17.98	5.65	A	0.9794
543.8	18.39	1.253	A	0.9794
536.9	18.63	0.4257	A	0.9794
533	18.76	0.2348	A	0.9794
526	19.01	0.5282	A	0.9794
522.1	19.15	1.197	A	0.9794
517.4	19.33	0.3	A	0.9794
491.6	20.34	0.5338	A	0.9794
484.9	20.62	1.505	A	0.9794
478.6	20.89	0.9166	A	0.9794
476.3	20.99	4.304	A	0.9794
464.8	21.51	0.1072	A	0.9794
450.6	22.19	0.0794	A	0.9794
443.8	22.53	9.131	A	0.9794
439.3	22.76	25.97	A	0.9794
437.9	22.84	0.2804	A	0.9794
434.7	23	0.305	A	0.9794
423.8	23.6	3.073	A	0.9794
416.1	24.03	0.7438	A	0.9794
410.8	24.34	18.83	A	0.9794
402.6	24.84	1.813	A	0.9794
398.6	25.09	3.848	A	0.9794
386.3	25.89	6.245	A	0.9794
377.2	26.51	0.4545	A	0.9794
359.5	27.81	3.73	A	0.9794
337.8	29.6	0.1186	A	0.9794
322.4	31.02	18.58	A	0.9794
318.3	31.42	0.3045	A	0.9794
312.8	31.97	0.0879	A	0.9794
290.4	34.44	3.87	A	0.9794
289.5	34.55	0.5488	A	0.9794
280	35.71	0.3618	A	0.9794
274.5	36.44	6.465	A	0.9794
259.6	38.52	0.1045	A	0.9794
249	40.16	0.0013	A	0.9794
238.5	41.92	0.6004	A	0.9794
220.1	45.43	11.86	A	0.9794
204.8	48.82	3.842	A	0.9794
176.1	56.8	0.2794	A	0.9794
152	65.79	1.198	A	0.9794
139	71.92	0.4851	A	0.9794
131	76.36	1.317	A	0.9794
127.9	78.2	0.2252	A	0.9794
124.4	80.39	2.523	A	0.9794
119.3	83.83	0.0711	A	0.9794
116.4	85.94	3.261	A	0.9794
72.51	137.9	1.865	A	0.9794
66.73	149.9	0.0123	A	0.9794
65.54	152.6	0.0198	A	0.9794
58.84	169.9	0.2151	A	0.9794
39.28	254.6	0.0852	A	0.9794
36.53	273.7	0.1269	A	0.9794
29.17	342.8	0.0105	A	0.9794
17.36	576	0.0862	A	0.9794
9.357	1069	0.0484	A	0.9794
5.87	1703	0.0576	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