NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3125	3.2	23.5	A	0.9597
3099	3.227	10.8	A	0.9597
3068	3.259	29.4	A	0.9597
3068	3.26	191	A	0.9597
3068	3.26	99.3	A	0.9597
3067	3.26	2.07	A	0.9597
3067	3.26	2.07	A	0.9597
3052	3.277	6.33	A	0.9597
3052	3.277	1.91	A	0.9597
3051	3.277	19.7	A	0.9597
3051	3.278	38.1	A	0.9597
3050	3.279	4.6	A	0.9597
3049	3.279	9.39	A	0.9597
3048	3.281	18.1	A	0.9597
3047	3.281	24.6	A	0.9597
3047	3.281	4.18	A	0.9597
3047	3.282	1.88	A	0.9597
3047	3.282	0.196	A	0.9597
3045	3.284	9.73	A	0.9597
3018	3.313	22.9	A	0.9597
1654	6.047	16	A	0.9691
1628	6.142	2.16	A	0.9691
1623	6.163	23.9	A	0.9691
1618	6.181	28.1	A	0.9691
1607	6.222	0.0479	A	0.9691
1606	6.226	0.169	A	0.9691
1604	6.234	6.58	A	0.9691
1599	6.253	3.54	A	0.9691
1596	6.266	3.02	A	0.9691
1585	6.309	0.0187	A	0.9691
1581	6.327	0.126	A	0.9691
1578	6.339	0.241	A	0.9691
1564	6.392	0.798	A	0.9691
1556	6.429	0.0183	A	0.9691
1553	6.439	0.035	A	0.9691
1509	6.626	1.93	A	0.9691
1506	6.639	5.31	A	0.9691
1505	6.642	6.86	A	0.9691
1492	6.701	0.0468	A	0.9691
1488	6.722	0.217	A	0.9691
1482	6.746	0.385	A	0.9691
1468	6.812	0.123	A	0.9691
1465	6.827	0.142	A	0.9691
1465	6.828	0.748	A	0.9691
1460	6.848	0.564	A	0.9691
1458	6.861	1.51	A	0.9691
1455	6.871	0.852	A	0.9691
1445	6.921	0.0016	A	0.9691
1429	6.998	1.92	A	0.9691
1422	7.03	0.924	A	0.9691
1417	7.059	0.787	A	0.9691
1413	7.078	0.0288	A	0.9691
1410	7.091	0.412	A	0.9691
1403	7.129	0.237	A	0.9691
1401	7.136	0.278	A	0.9691
1400	7.142	0.225	A	0.9691
1397	7.156	0.0476	A	0.9691
1396	7.164	0.816	A	0.9691
1392	7.183	1.73	A	0.9691
1390	7.195	5.34	A	0.9691
1387	7.21	5.09	A	0.9691
1385	7.22	3.11	A	0.9691
1376	7.269	0.147	A	0.9691
1371	7.292	1.68	A	0.9691
1358	7.363	1.61	A	0.9691
1356	7.376	0.903	A	0.9691
1350	7.405	0.227	A	0.9691
1345	7.436	0.114	A	0.9691
1331	7.512	0.0281	A	0.9691
1319	7.579	2.07	A	0.9691
1310	7.635	2.25	A	0.9691
1301	7.684	0.926	A	0.9691
1295	7.72	0.778	A	0.9691
1286	7.773	14.3	A	0.9691
1285	7.784	12	A	0.9691
1283	7.791	16.7	A	0.9691
1276	7.835	13.3	A	0.9691
1271	7.869	3.02	A	0.9691
1268	7.886	3.35	A	0.9691
1262	7.922	0.29	A	0.9691
1253	7.98	0.813	A	0.9691
1246	8.028	0.526	A	0.9691
1219	8.203	0.212	A	0.9691
1200	8.331	0.902	A	0.9691
1194	8.372	1.17	A	0.9691
1190	8.404	1.25	A	0.9691
1185	8.437	0.665	A	0.9691
1180	8.475	2.56	A	0.9691
1174	8.518	0.0035	A	0.9691
1161	8.615	1.42	A	0.9691
1157	8.642	15.2	A	0.9691
1149	8.702	4.72	A	0.9691
1141	8.763	0.881	A	0.9691
1135	8.812	0.893	A	0.9691
1120	8.929	0.717	A	0.9691
1112	8.994	0.835	A	0.9691
1101	9.086	0.502	A	0.9691
1093	9.152	1.25	A	0.9691
1076	9.293	3.09	A	0.9794
1034	9.668	3.5	A	0.9794
1032	9.688	14.3	A	0.9794
1016	9.838	12.5	A	0.9794
1009	9.914	4.37	A	0.9794
994.2	10.06	1.77	A	0.9794
992.5	10.08	0.272	A	0.9794
989.4	10.11	0.424	A	0.9794
985.5	10.15	0.217	A	0.9794
955.4	10.47	0.0052	A	0.9794
954	10.48	0.0288	A	0.9794
952.6	10.5	0.0025	A	0.9794
950.9	10.52	0.0149	A	0.9794
949.7	10.53	0.0003	A	0.9794
929.8	10.75	4.11	A	0.9794
925.6	10.8	3.01	A	0.9794
904.1	11.06	82.5	A	0.9794
901.8	11.09	11.8	A	0.9794
887.3	11.27	103	A	0.9794
882.1	11.34	0.136	A	0.9794
875.5	11.42	4.83	A	0.9794
872.6	11.46	0.339	A	0.9794
869.4	11.5	0.0467	A	0.9794
858.2	11.65	0.892	A	0.9794
853.1	11.72	0.306	A	0.9794
834.1	11.99	3.15	A	0.9794
832.6	12.01	6.12	A	0.9794
830.1	12.05	0.104	A	0.9794
823.8	12.14	0.347	A	0.9794
818.4	12.22	0.393	A	0.9794
817.1	12.24	0.371	A	0.9794
809.8	12.35	0.132	A	0.9794
799.8	12.5	2.67	A	0.9794
790.5	12.65	0.0903	A	0.9794
783.3	12.77	16.7	A	0.9794
783	12.77	10.6	A	0.9794
753.7	13.27	0.378	A	0.9794
752.7	13.29	2.24	A	0.9794
749	13.35	0.09	A	0.9794
746.5	13.4	0.115	A	0.9794
746.1	13.4	0.138	A	0.9794
743.9	13.44	0.0376	A	0.9794
743.3	13.45	0.0078	A	0.9794
742.4	13.47	0.0238	A	0.9794
722.9	13.83	0.385	A	0.9794
718	13.93	5.95	A	0.9794
710.3	14.08	2.84	A	0.9794
693.5	14.42	0.988	A	0.9794
686.6	14.56	0.912	A	0.9794
684.8	14.6	0.0626	A	0.9794
666.7	15	2.3	A	0.9794
647.6	15.44	0.601	A	0.9794
646.6	15.47	1.49	A	0.9794
645.3	15.5	5.27	A	0.9794
629	15.9	1.79	A	0.9794
625	16	0.467	A	0.9794
623.2	16.05	0.454	A	0.9794
618.6	16.16	0.103	A	0.9794
609.8	16.4	0.828	A	0.9794
603.9	16.56	0.342	A	0.9794
603	16.58	0.239	A	0.9794
601.3	16.63	0.132	A	0.9794
597.1	16.75	0.394	A	0.9794
593.5	16.85	0.0467	A	0.9794
592.2	16.89	0.165	A	0.9794
589.4	16.97	0.419	A	0.9794
583.1	17.15	0.861	A	0.9794
574	17.42	0.315	A	0.9794
569.9	17.55	8.54	A	0.9794
566.3	17.66	4.04	A	0.9794
565	17.7	0.0743	A	0.9794
562.6	17.77	0.27	A	0.9794
552.6	18.1	1.11	A	0.9794
539.7	18.53	0.484	A	0.9794
534.7	18.7	0.0136	A	0.9794
531.9	18.8	0.175	A	0.9794
522.2	19.15	0.612	A	0.9794
520.6	19.21	0.356	A	0.9794
494.6	20.22	1.68	A	0.9794
487.5	20.51	2.78	A	0.9794
485.4	20.6	1.16	A	0.9794
473.3	21.13	1.29	A	0.9794
465.2	21.5	0.019	A	0.9794
455.7	21.95	0.31	A	0.9794
445.9	22.43	0.358	A	0.9794
444.1	22.52	0.0133	A	0.9794
417.6	23.95	0.46	A	0.9794
399.7	25.02	0.962	A	0.9794
393.8	25.4	0.028	A	0.9794
389.2	25.69	0.131	A	0.9794
386.6	25.87	0.0752	A	0.9794
384.6	26	0.056	A	0.9794
376.9	26.53	0.0314	A	0.9794
371.8	26.89	0.0318	A	0.9794
370.4	27	0.121	A	0.9794
363.9	27.48	0.798	A	0.9794
350.8	28.51	0.0845	A	0.9794
345.4	28.95	0.292	A	0.9794
332.6	30.06	0.0703	A	0.9794
315.5	31.7	0.0928	A	0.9794
309.1	32.35	0.851	A	0.9794
296	33.78	0.495	A	0.9794
293.2	34.11	0.165	A	0.9794
271.9	36.78	2.09	A	0.9794
263.9	37.9	5.73	A	0.9794
253	39.53	1.19	A	0.9794
248.6	40.23	0.104	A	0.9794
236.9	42.22	0.811	A	0.9794
234.8	42.59	1.78	A	0.9794
233.8	42.77	0.507	A	0.9794
223	44.85	1.51	A	0.9794
218.1	45.85	0.0543	A	0.9794
176.4	56.68	3.39	A	0.9794
162.4	61.57	0.441	A	0.9794
144	69.44	1.5	A	0.9794
136.2	73.43	0.0775	A	0.9794
131.4	76.13	0.186	A	0.9794
123.1	81.27	2.15	A	0.9794
104.3	95.83	0.0706	A	0.9794
84.14	118.8	0.251	A	0.9794
64.98	153.9	0.381	A	0.9794
51.22	195.2	1.28	A	0.9794
39.39	253.9	0.0008	A	0.9794
31.99	312.6	0.0683	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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