NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3142	3.182	10.69	A	0.9597
3142	3.183	12.87	A	0.9597
3133	3.191	15.82	A	0.9597
3123	3.202	12.54	A	0.9597
3114	3.211	62.08	A	0.9597
3110	3.216	40.05	A	0.9597
3108	3.217	53.98	A	0.9597
3106	3.219	3.454	A	0.9597
3099	3.227	2.945	A	0.9597
3096	3.23	17.9	A	0.9597
3094	3.232	19.28	A	0.9597
3093	3.233	21.16	A	0.9597
3093	3.234	4.023	A	0.9597
3092	3.235	15.77	A	0.9597
3091	3.236	3.864	A	0.9597
3089	3.237	3.797	A	0.9597
3088	3.238	2.465	A	0.9597
3083	3.243	1.02	A	0.9597
3074	3.253	36.36	A	0.9597
3073	3.254	30.86	A	0.9597
3073	3.254	47.21	A	0.9597
3072	3.255	30.58	A	0.9597
3063	3.264	12.93	A	0.9597
3063	3.265	24.66	A	0.9597
3059	3.269	0.7968	A	0.9597
3059	3.269	1.356	A	0.9597
3059	3.269	0.6491	A	0.9597
3058	3.27	0.4722	A	0.9597
1619	6.178	0.6141	A	0.9691
1616	6.19	0.0488	A	0.9691
1615	6.192	1.008	A	0.9691
1612	6.202	0.8819	A	0.9691
1610	6.21	6.067	A	0.9691
1606	6.227	2.897	A	0.9691
1602	6.244	6.86	A	0.9691
1600	6.25	9.334	A	0.9691
1600	6.252	14.28	A	0.9691
1594	6.275	0.329	A	0.9691
1590	6.29	5.955	A	0.9691
1585	6.311	1.898	A	0.9691
1583	6.319	0.8047	A	0.9691
1580	6.33	1.104	A	0.9691
1573	6.356	0.033	A	0.9691
1564	6.395	4.988	A	0.9691
1554	6.435	3.561	A	0.9691
1541	6.489	7.678	A	0.9691
1533	6.524	4.195	A	0.9691
1523	6.566	21.69	A	0.9691
1506	6.639	13.53	A	0.9691
1500	6.665	25.55	A	0.9691
1495	6.687	2.945	A	0.9691
1489	6.715	3.061	A	0.9691
1484	6.737	8.451	A	0.9691
1475	6.781	1.686	A	0.9691
1468	6.812	13.45	A	0.9691
1462	6.841	11.09	A	0.9691
1457	6.861	0.9712	A	0.9691
1455	6.875	4.258	A	0.9691
1450	6.895	2.984	A	0.9691
1445	6.92	30.67	A	0.9691
1437	6.957	35.22	A	0.9691
1426	7.013	2.512	A	0.9691
1418	7.054	1.23	A	0.9691
1411	7.089	28.25	A	0.9691
1401	7.136	4.823	A	0.9691
1386	7.213	33.37	A	0.9691
1378	7.255	17.46	A	0.9691
1371	7.295	8.022	A	0.9691
1365	7.326	12.77	A	0.9691
1361	7.346	7.354	A	0.9691
1360	7.353	3.448	A	0.9691
1345	7.436	6.569	A	0.9691
1341	7.459	2.228	A	0.9691
1335	7.49	0.3845	A	0.9691
1333	7.501	0.3847	A	0.9691
1332	7.507	2.654	A	0.9691
1330	7.521	4.066	A	0.9691
1327	7.534	1.758	A	0.9691
1322	7.566	0.6155	A	0.9691
1313	7.617	5.482	A	0.9691
1311	7.631	1.649	A	0.9691
1305	7.662	0.1743	A	0.9691
1303	7.677	4.677	A	0.9691
1301	7.687	2.148	A	0.9691
1296	7.718	0.7087	A	0.9691
1286	7.778	0.1627	A	0.9691
1279	7.821	2.988	A	0.9691
1272	7.859	8.912	A	0.9691
1267	7.89	0.7865	A	0.9691
1262	7.926	0.7084	A	0.9691
1254	7.977	2.557	A	0.9691
1251	7.996	3.714	A	0.9691
1245	8.035	0.1556	A	0.9691
1238	8.076	0.0286	A	0.9691
1232	8.117	2.143	A	0.9691
1223	8.179	0.189	A	0.9691
1214	8.235	0.1465	A	0.9691
1211	8.259	1.763	A	0.9691
1199	8.34	0.8226	A	0.9691
1188	8.421	0.3075	A	0.9691
1182	8.458	3.142	A	0.9691
1176	8.502	2.99	A	0.9691
1172	8.533	2.306	A	0.9691
1169	8.557	1.544	A	0.9691
1166	8.576	0.3142	A	0.9691
1152	8.679	0.4221	A	0.9691
1139	8.776	1.239	A	0.9691
1133	8.828	1.438	A	0.9691
1131	8.845	0.501	A	0.9691
1119	8.936	0.9055	A	0.9691
1110	9.005	1.811	A	0.9691
1107	9.034	0.2825	A	0.9691
1094	9.144	1.763	A	0.9691
1092	9.154	1.116	A	0.9691
1079	9.268	1.473	A	0.9691
1074	9.307	3.188	A	0.9794
1073	9.322	1.302	A	0.9794
1070	9.35	2.911	A	0.9794
1063	9.41	2.409	A	0.9794
1063	9.411	5.921	A	0.9794
1049	9.531	1.009	A	0.9794
1037	9.64	3.432	A	0.9794
1008	9.923	0.5477	A	0.9794
1007	9.928	2.442	A	0.9794
999.1	10.01	0.6086	A	0.9794
991.2	10.09	0.0271	A	0.9794
959.2	10.43	0.0002	A	0.9794
956.5	10.45	0.0052	A	0.9794
956.2	10.46	0.0017	A	0.9794
953.4	10.49	0.0089	A	0.9794
940.3	10.63	0.4201	A	0.9794
939.4	10.64	0.2244	A	0.9794
934	10.71	0.2082	A	0.9794
920.6	10.86	2.063	A	0.9794
919.6	10.87	0.4808	A	0.9794
913.4	10.95	0.217	A	0.9794
912.2	10.96	0.5242	A	0.9794
907.5	11.02	0.0152	A	0.9794
898.9	11.12	0.7456	A	0.9794
894.3	11.18	0.584	A	0.9794
875.2	11.43	0.4131	A	0.9794
863.6	11.58	0.022	A	0.9794
861.2	11.61	0.6152	A	0.9794
855.5	11.69	5.454	A	0.9794
854.3	11.71	5.464	A	0.9794
853	11.72	0.0648	A	0.9794
848.8	11.78	0.2684	A	0.9794
847	11.81	0.7723	A	0.9794
843.1	11.86	0.3121	A	0.9794
827.9	12.08	26.92	A	0.9794
819.9	12.2	0.2355	A	0.9794
818	12.23	0.6071	A	0.9794
812.1	12.31	4.925	A	0.9794
801.5	12.48	4.852	A	0.9794
796.4	12.56	17.12	A	0.9794
792.4	12.62	53.76	A	0.9794
789.6	12.66	1.173	A	0.9794
778.4	12.85	0.4436	A	0.9794
773	12.94	0.1431	A	0.9794
768.4	13.01	1.095	A	0.9794
759.5	13.17	1.177	A	0.9794
754.5	13.25	92.97	A	0.9794
753.6	13.27	32.8	A	0.9794
752.6	13.29	14.29	A	0.9794
750	13.33	1.09	A	0.9794
749.3	13.35	8.611	A	0.9794
741.3	13.49	12.09	A	0.9794
736.3	13.58	14.83	A	0.9794
727	13.76	0.1061	A	0.9794
725.8	13.78	0.3513	A	0.9794
722.8	13.84	1.086	A	0.9794
715.1	13.98	14.15	A	0.9794
714	14.01	1.972	A	0.9794
709.7	14.09	1.464	A	0.9794
703.7	14.21	0.0424	A	0.9794
700.7	14.27	0.7185	A	0.9794
693.8	14.41	4.679	A	0.9794
689.1	14.51	0.246	A	0.9794
681.9	14.66	0.2149	A	0.9794
668.8	14.95	0.3664	A	0.9794
666.7	15	1.114	A	0.9794
656.5	15.23	0.2649	A	0.9794
654	15.29	1.318	A	0.9794
646.8	15.46	5.335	A	0.9794
637.2	15.69	0.4895	A	0.9794
629.5	15.88	6.244	A	0.9794
625.8	15.98	1.948	A	0.9794
624.3	16.02	2.69	A	0.9794
619.2	16.15	0.7247	A	0.9794
611	16.37	0.9062	A	0.9794
610.2	16.39	3.074	A	0.9794
605.5	16.52	0.1881	A	0.9794
601.7	16.62	0.3162	A	0.9794
579.8	17.25	4.816	A	0.9794
574.3	17.41	0.0204	A	0.9794
569.3	17.57	0.341	A	0.9794
559.7	17.87	5.197	A	0.9794
555.5	18	0.1198	A	0.9794
549	18.22	10.7	A	0.9794
546.7	18.29	2.487	A	0.9794
540.8	18.49	0.1326	A	0.9794
533.3	18.75	0.1849	A	0.9794
525.6	19.03	6.581	A	0.9794
520.5	19.21	1.287	A	0.9794
515.7	19.39	0.828	A	0.9794
498.1	20.08	1.81	A	0.9794
494.5	20.22	0.7203	A	0.9794
493.8	20.25	6.209	A	0.9794
473.4	21.12	1.195	A	0.9794
467.4	21.4	0.2959	A	0.9794
457.5	21.86	2.761	A	0.9794
453.4	22.06	0.084	A	0.9794
451.9	22.13	0.2146	A	0.9794
438.9	22.78	0.1153	A	0.9794
434.3	23.03	1.057	A	0.9794
433.4	23.08	0.3607	A	0.9794
429.9	23.26	0.4357	A	0.9794
417.6	23.95	0.2694	A	0.9794
405.1	24.68	0.9915	A	0.9794
395.7	25.27	0.6042	A	0.9794
386.7	25.86	0.0788	A	0.9794
375.9	26.6	0.9392	A	0.9794
368.3	27.15	0.0653	A	0.9794
354.4	28.22	0.597	A	0.9794
343.4	29.12	0.1502	A	0.9794
319.6	31.29	0.5203	A	0.9794
318.3	31.42	0.1447	A	0.9794
300.8	33.25	0.0383	A	0.9794
300.3	33.31	0.0469	A	0.9794
290.7	34.4	0.3021	A	0.9794
276.7	36.14	0.2279	A	0.9794
271.9	36.78	0.1018	A	0.9794
270.2	37.01	0.365	A	0.9794
250.2	39.97	0.1574	A	0.9794
243.7	41.03	0.9371	A	0.9794
226.1	44.23	0.1155	A	0.9794
211.1	47.37	0.0743	A	0.9794
188.9	52.94	0.0176	A	0.9794
174.7	57.24	0.0448	A	0.9794
173.5	57.63	0.3357	A	0.9794
148.2	67.47	0.1273	A	0.9794
145.9	68.56	0.1925	A	0.9794
143	69.93	0.635	A	0.9794
130.3	76.74	0.0382	A	0.9794
125.1	79.97	0.1115	A	0.9794
114.6	87.24	0.094	A	0.9794
99.19	100.8	0.1608	A	0.9794
75.93	131.7	0.5438	A	0.9794
71.53	139.8	0.1995	A	0.9794
70.9	141	0.0139	A	0.9794
57.77	173.1	0.0613	A	0.9794
56.07	178.3	0.0338	A	0.9794
47.08	212.4	0.3916	A	0.9794
36.36	275	0.079	A	0.9794
28.15	355.2	0.0398	A	0.9794
11.92	839.2	0.0132	A	0.9794
8.314	1203	0.0014	A	0.9794
7.555	1324	0.0003	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