NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3159	3.166	4.08	A'	0.9597
3146	3.179	2.93	A'	0.9597
3144	3.18	5.34	A'	0.9597
3126	3.199	6.14	A'	0.9597
3122	3.203	0.47	A'	0.9597
3115	3.21	0.207	A'	0.9597
3111	3.214	5.28	A'	0.9597
3110	3.215	2.01	A'	0.9597
3107	3.219	0.0878	A'	0.9597
3106	3.219	0.692	A'	0.9597
3102	3.223	0.667	A'	0.9597
3101	3.225	0.243	A'	0.9597
3099	3.227	1.59	A'	0.9597
3098	3.228	0.116	A'	0.9597
3097	3.229	0.0698	A'	0.9597
3090	3.236	0.0432	A'	0.9597
3089	3.237	0.0505	A'	0.9597
3089	3.237	0.168	A'	0.9597
3083	3.243	2.26	A'	0.9597
3080	3.247	0.804	A'	0.9597
1596	6.265	34.1	A'	0.9691
1590	6.288	140	A'	0.9691
1586	6.307	155	A'	0.9691
1563	6.399	66.1	A'	0.9691
1554	6.433	154	A'	0.9691
1547	6.463	125	A'	0.9691
1541	6.491	75.4	A'	0.9691
1537	6.506	174	A'	0.9691
1527	6.547	163	A'	0.9691
1507	6.634	36.4	A'	0.9691
1504	6.649	79.9	A'	0.9691
1497	6.682	7	A'	0.9691
1487	6.724	78.9	A'	0.9691
1479	6.76	58.1	A'	0.9691
1464	6.833	9.66	A'	0.9691
1445	6.919	73.4	A'	0.9691
1436	6.964	11.8	A'	0.9691
1433	6.977	74.9	A'	0.9691
1427	7.008	356	A'	0.9691
1424	7.022	58.8	A'	0.9691
1407	7.108	103	A'	0.9691
1397	7.157	1.71	A'	0.9691
1373	7.286	150	A'	0.9691
1364	7.334	139	A'	0.9691
1356	7.377	129	A'	0.9691
1346	7.43	628	A'	0.9691
1333	7.501	122	A'	0.9691
1328	7.529	344	A'	0.9691
1323	7.557	80.7	A'	0.9691
1317	7.594	5.09	A'	0.9691
1311	7.628	9.49	A'	0.9691
1305	7.66	11.3	A'	0.9691
1287	7.769	28.5	A'	0.9691
1274	7.849	227	A'	0.9691
1265	7.904	37	A'	0.9691
1250	8.001	8.48	A'	0.9691
1241	8.059	208	A'	0.9691
1228	8.144	264	A'	0.9691
1218	8.209	38.4	A'	0.9691
1204	8.304	2.47	A'	0.9691
1195	8.366	25.8	A'	0.9691
1185	8.438	4.83	A'	0.9691
1176	8.503	19.2	A'	0.9691
1172	8.531	226	A'	0.9691
1167	8.565	35.6	A'	0.9691
1146	8.723	72.8	A'	0.9691
1134	8.816	9.74	A'	0.9691
1124	8.897	0.806	A'	0.9691
1109	9.02	0.657	A'	0.9691
1107	9.034	6.73	A'	0.9691
1062	9.418	1.22	A'	0.9794
1057	9.463	8.95	A'	0.9794
1054	9.491	55.5	A'	0.9794
1047	9.555	5.31	A'	0.9794
1040	9.619	16.3	A'	0.9794
1007	9.934	0.0005	A"	0.9794
1004	9.957	55.5	A'	0.9794
999.5	10.01	0.434	A"	0.9794
997.5	10.02	0.0092	A"	0.9794
994.6	10.05	0.007	A"	0.9794
988	10.12	19.2	A'	0.9794
970.5	10.3	2.57	A"	0.9794
966.2	10.35	124	A'	0.9794
958.4	10.43	1.3	A"	0.9794
949.7	10.53	0.337	A"	0.9794
947.3	10.56	6.26	A'	0.9794
945.8	10.57	0.0985	A"	0.9794
912.1	10.96	0.0202	A"	0.9794
888.5	11.26	1.69	A'	0.9794
887.9	11.26	27.2	A"	0.9794
863.9	11.57	8	A"	0.9794
857.2	11.67	0.268	A"	0.9794
854.5	11.7	0.224	A"	0.9794
852.7	11.73	0.0954	A"	0.9794
846.9	11.81	32.6	A'	0.9794
845.9	11.82	1.39	A"	0.9794
834.1	11.99	7.06	A"	0.9794
788.7	12.68	19.3	A'	0.9794
780.8	12.81	0.266	A"	0.9794
770.3	12.98	21.6	A'	0.9794
760.5	13.15	9.79	A"	0.9794
759	13.18	65.9	A"	0.9794
754	13.26	14	A"	0.9794
749.4	13.34	95.5	A"	0.9794
738.2	13.55	0.716	A"	0.9794
723	13.83	0.131	A"	0.9794
713.2	14.02	0.26	A"	0.9794
710.9	14.07	21.5	A'	0.9794
709.2	14.1	12.2	A'	0.9794
697.5	14.34	2.89	A"	0.9794
680.8	14.69	41.9	A'	0.9794
672.6	14.87	0.819	A"	0.9794
650.9	15.36	2.17	A'	0.9794
644.2	15.52	2.99	A"	0.9794
637.9	15.68	20.1	A'	0.9794
611.7	16.35	24	A'	0.9794
603.6	16.57	48.8	A'	0.9794
595.6	16.79	55.1	A'	0.9794
574.3	17.41	38.7	A'	0.9794
558.5	17.91	3.06	A'	0.9794
532.3	18.79	12.6	A'	0.9794
525.4	19.03	0.717	A"	0.9794
513.4	19.48	0.238	A"	0.9794
500.6	19.97	1.02	A"	0.9794
497.7	20.09	0.705	A"	0.9794
491.2	20.36	32	A'	0.9794
471.7	21.2	1.43	A"	0.9794
458.3	21.82	0.0133	A'	0.9794
437	22.89	1.85	A"	0.9794
426.6	23.44	6.15	A"	0.9794
411.8	24.29	1.66	A"	0.9794
409.1	24.45	8.11	A'	0.9794
403.6	24.78	5.14	A"	0.9794
400.4	24.97	28	A'	0.9794
388.9	25.72	0.0849	A"	0.9794
371	26.95	6.2	A'	0.9794
348.7	28.68	0.0095	A"	0.9794
311.9	32.06	1.35	A'	0.9794
286.5	34.91	0.902	A"	0.9794
284.2	35.18	5.7	A'	0.9794
248.8	40.2	0.0397	A"	0.9794
233.7	42.79	0.224	A"	0.9794
210.4	47.54	6.59	A'	0.9794
202.8	49.32	1.14	A"	0.9794
196.8	50.82	3.15	A'	0.9794
155.9	64.15	0.725	A"	0.9794
151	66.2	0.701	A'	0.9794
122.9	81.37	0.0097	A"	0.9794
99.35	100.7	0.2	A"	0.9794
77.34	129.3	0.0003	A'	0.9794
62.73	159.4	0	A"	0.9794
57.77	173.1	2.73	A"	0.9794
47.81	209.2	0.63	A"	0.9794
31.57	316.8	0.0387	A"	0.9794
12.23	817.9	0.0809	A"	0.9794
6.123	1633	0.0992	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