NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.177	2.328	A	0.9597
3146	3.178	18.43	A	0.9597
3128	3.197	99.38	A	0.9597
3127	3.198	37.47	A	0.9597
3124	3.201	96.4	A	0.9597
3124	3.201	73.98	A	0.9597
3120	3.205	29.44	A	0.9597
3119	3.206	53.44	A	0.9597
3119	3.206	42.52	A	0.9597
3110	3.215	1.439	A	0.9597
3106	3.219	8.26	A	0.9597
3105	3.221	5.894	A	0.9597
3104	3.221	0.2597	A	0.9597
3102	3.224	0.744	A	0.9597
3101	3.225	1.315	A	0.9597
3099	3.226	3.381	A	0.9597
3099	3.227	26.1	A	0.9597
3098	3.228	3.674	A	0.9597
3096	3.23	3.251	A	0.9597
3095	3.231	11.1	A	0.9597
3085	3.242	41.29	A	0.9597
3084	3.242	43.47	A	0.9597
3080	3.247	16.39	A	0.9597
3078	3.248	7.711	A	0.9597
3078	3.249	40.68	A	0.9597
3076	3.251	2.019	A	0.9597
3072	3.255	0.7863	A	0.9597
3072	3.255	0.2452	A	0.9597
1612	6.202	8.748	A	0.9691
1611	6.207	40.78	A	0.9691
1607	6.223	15.42	A	0.9691
1602	6.241	44.91	A	0.9691
1594	6.274	117.9	A	0.9691
1593	6.279	29.32	A	0.9691
1590	6.29	492.8	A	0.9691
1588	6.298	644.5	A	0.9691
1582	6.319	1011	A	0.9691
1578	6.336	2817	A	0.9691
1573	6.355	155.8	A	0.9691
1572	6.361	642.6	A	0.9691
1568	6.378	2045	A	0.9691
1564	6.395	8.205	A	0.9691
1550	6.454	6.2	A	0.9691
1544	6.475	6.155	A	0.9691
1541	6.487	102.3	A	0.9691
1534	6.518	98.88	A	0.9691
1532	6.526	71.03	A	0.9691
1505	6.643	17.67	A	0.9691
1502	6.659	1.516	A	0.9691
1494	6.693	36.47	A	0.9691
1490	6.711	149.5	A	0.9691
1487	6.727	5.356	A	0.9691
1483	6.744	8.26	A	0.9691
1478	6.768	27.58	A	0.9691
1476	6.776	280	A	0.9691
1469	6.809	49.18	A	0.9691
1460	6.847	9.054	A	0.9691
1456	6.867	18.13	A	0.9691
1449	6.9	1.166	A	0.9691
1437	6.959	8.053	A	0.9691
1429	6.996	5.588	A	0.9691
1423	7.029	3.675	A	0.9691
1410	7.092	8.367	A	0.9691
1403	7.127	51.71	A	0.9691
1398	7.151	14.71	A	0.9691
1386	7.215	40.45	A	0.9691
1374	7.279	90.3	A	0.9691
1364	7.334	14.64	A	0.9691
1360	7.35	14.69	A	0.9691
1358	7.365	0.1954	A	0.9691
1354	7.387	37.77	A	0.9691
1353	7.392	124.5	A	0.9691
1350	7.409	3.422	A	0.9691
1347	7.425	40.13	A	0.9691
1342	7.45	39.71	A	0.9691
1336	7.484	119	A	0.9691
1336	7.485	440.8	A	0.9691
1329	7.525	49.34	A	0.9691
1327	7.535	33.77	A	0.9691
1321	7.572	94.24	A	0.9691
1310	7.634	136.1	A	0.9691
1308	7.648	3.028	A	0.9691
1304	7.666	57.96	A	0.9691
1299	7.697	91.39	A	0.9691
1290	7.755	40.82	A	0.9691
1282	7.801	32.43	A	0.9691
1276	7.84	5.09	A	0.9691
1265	7.907	295.5	A	0.9691
1263	7.921	429	A	0.9691
1259	7.941	298.3	A	0.9691
1257	7.955	0.2788	A	0.9691
1256	7.964	46.07	A	0.9691
1247	8.016	1127	A	0.9691
1247	8.021	11.84	A	0.9691
1242	8.052	319.8	A	0.9691
1237	8.085	459.8	A	0.9691
1232	8.119	3979	A	0.9691
1219	8.202	70.21	A	0.9691
1212	8.248	9.418	A	0.9691
1206	8.294	1.524	A	0.9691
1195	8.366	212.1	A	0.9691
1180	8.475	1.77	A	0.9691
1175	8.51	39.17	A	0.9691
1171	8.542	49.72	A	0.9691
1167	8.572	74.35	A	0.9691
1161	8.615	30.36	A	0.9691
1150	8.693	13.35	A	0.9691
1141	8.761	158.7	A	0.9691
1121	8.917	108.8	A	0.9691
1114	8.979	492	A	0.9691
1113	8.986	37.62	A	0.9691
1112	8.996	132.4	A	0.9691
1105	9.049	0.4178	A	0.9691
1097	9.12	1.395	A	0.9691
1083	9.237	193.1	A	0.9691
1080	9.262	79.75	A	0.9794
1076	9.294	30.59	A	0.9794
1069	9.354	29.36	A	0.9794
1066	9.377	4.293	A	0.9794
1056	9.472	0.2648	A	0.9794
1049	9.533	31.55	A	0.9794
1025	9.757	46.83	A	0.9794
1001	9.985	3.923	A	0.9794
1000	9.998	4.567	A	0.9794
994.3	10.06	2.049	A	0.9794
990.2	10.1	2.683	A	0.9794
976	10.25	0.0138	A	0.9794
974.7	10.26	0.0494	A	0.9794
960.1	10.42	0.1022	A	0.9794
959	10.43	0.0087	A	0.9794
958.2	10.44	0.067	A	0.9794
950.9	10.52	0.0482	A	0.9794
943.6	10.6	0.0103	A	0.9794
936.4	10.68	0.2756	A	0.9794
934.1	10.71	0.2662	A	0.9794
925.1	10.81	0.0791	A	0.9794
916.5	10.91	0.0134	A	0.9794
911.7	10.97	0.3093	A	0.9794
890.3	11.23	0.0333	A	0.9794
884.3	11.31	15.04	A	0.9794
884.2	11.31	1.255	A	0.9794
883.1	11.32	1.656	A	0.9794
875.2	11.43	0.2882	A	0.9794
866.3	11.54	78.26	A	0.9794
852.1	11.74	0.0041	A	0.9794
851.1	11.75	0.0553	A	0.9794
849.8	11.77	3.571	A	0.9794
839.1	11.92	121.5	A	0.9794
835.4	11.97	4.484	A	0.9794
829	12.06	1.198	A	0.9794
819	12.21	54.36	A	0.9794
810.1	12.34	5.677	A	0.9794
809.1	12.36	3.657	A	0.9794
800.1	12.5	0.8158	A	0.9794
798.7	12.52	1.783	A	0.9794
797.9	12.53	3.034	A	0.9794
790.8	12.65	8.593	A	0.9794
790.4	12.65	43.18	A	0.9794
786.3	12.72	43.18	A	0.9794
781.4	12.8	5.401	A	0.9794
761.2	13.14	33.49	A	0.9794
759.1	13.17	68.12	A	0.9794
751.1	13.31	8.074	A	0.9794
748.7	13.36	11.19	A	0.9794
748.3	13.36	10.21	A	0.9794
746.5	13.4	37.85	A	0.9794
737.6	13.56	0.4568	A	0.9794
734.5	13.61	1.833	A	0.9794
732.8	13.65	2.383	A	0.9794
729.9	13.7	3.086	A	0.9794
728.9	13.72	0.6792	A	0.9794
714.6	13.99	0.0183	A	0.9794
713.4	14.02	2.792	A	0.9794
705.8	14.17	42.5	A	0.9794
703.9	14.21	11.01	A	0.9794
693.9	14.41	0.0526	A	0.9794
689.4	14.5	0.8536	A	0.9794
687.7	14.54	4.722	A	0.9794
677.9	14.75	34.72	A	0.9794
673.9	14.84	32.39	A	0.9794
663.2	15.08	2.776	A	0.9794
643	15.55	0.0912	A	0.9794
639	15.65	0.141	A	0.9794
635	15.75	0.2904	A	0.9794
624.3	16.02	40.63	A	0.9794
623.4	16.04	12.4	A	0.9794
621.7	16.09	69.39	A	0.9794
617.8	16.19	4.481	A	0.9794
613.5	16.3	0.9349	A	0.9794
611.7	16.35	1.52	A	0.9794
609.9	16.4	3.03	A	0.9794
608.4	16.44	0.2158	A	0.9794
599.2	16.69	2.607	A	0.9794
582.2	17.18	0.2773	A	0.9794
570.2	17.54	1.994	A	0.9794
565	17.7	42.82	A	0.9794
561	17.83	1.971	A	0.9794
552.1	18.11	2.954	A	0.9794
550.2	18.18	4.172	A	0.9794
529.6	18.88	0.2346	A	0.9794
520.3	19.22	2.809	A	0.9794
518.8	19.28	0.2782	A	0.9794
507.8	19.69	0.1811	A	0.9794
503.6	19.86	6.952	A	0.9794
499.9	20	0.4856	A	0.9794
495.2	20.2	0.7137	A	0.9794
481.5	20.77	0.4672	A	0.9794
475.4	21.03	0.0834	A	0.9794
474.1	21.09	0.2214	A	0.9794
466.3	21.44	0.0923	A	0.9794
462.2	21.63	0.5996	A	0.9794
458.2	21.82	12.49	A	0.9794
456	21.93	13.96	A	0.9794
439.6	22.75	1.701	A	0.9794
436.7	22.9	0.0252	A	0.9794
433.1	23.09	1.152	A	0.9794
421.8	23.71	0.4916	A	0.9794
412.7	24.23	7.828	A	0.9794
409.5	24.42	0.3642	A	0.9794
402.7	24.83	1.11	A	0.9794
400.4	24.98	4.823	A	0.9794
376.6	26.55	11.46	A	0.9794
339.3	29.47	0.0939	A	0.9794
336.1	29.75	3.777	A	0.9794
324.8	30.79	0.6116	A	0.9794
316.7	31.57	0.6797	A	0.9794
314.5	31.79	2.852	A	0.9794
309.2	32.34	5.048	A	0.9794
305.8	32.7	0.5484	A	0.9794
301.3	33.19	0.0857	A	0.9794
293.8	34.04	50.06	A	0.9794
289.2	34.57	10.69	A	0.9794
286.1	34.96	37.37	A	0.9794
283.2	35.31	0.1163	A	0.9794
251.3	39.79	7.21	A	0.9794
244.8	40.85	0.3826	A	0.9794
216.8	46.12	0.0687	A	0.9794
205.4	48.69	1.155	A	0.9794
183	54.64	0.6203	A	0.9794
149.1	67.07	0.1794	A	0.9794
146.1	68.46	2.034	A	0.9794
140.5	71.17	0.0839	A	0.9794
125.1	79.94	0.4113	A	0.9794
123.9	80.69	2.874	A	0.9794
115.5	86.6	0.7789	A	0.9794
112.8	88.62	0.1733	A	0.9794
107.1	93.37	0.293	A	0.9794
103.8	96.38	2.161	A	0.9794
73.21	136.6	0.2592	A	0.9794
68.81	145.3	0.1828	A	0.9794
63.49	157.5	0.1393	A	0.9794
46.67	214.3	0.0194	A	0.9794
30.68	325.9	0.1681	A	0.9794
25.93	385.7	0.0043	A	0.9794
21.08	474.3	0.0481	A	0.9794
12.12	824.8	0.0121	A	0.9794
7.465	1340	0.0026	A	0.9794
3.716	2691	0.0123	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