NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3162	3.162	5.55	A	0.9597
3162	3.163	5.21	A	0.9597
3162	3.163	4.76	A	0.9597
3130	3.195	2.18	A	0.9597
3130	3.195	24.9	A	0.9597
3130	3.195	25.3	A	0.9597
3114	3.211	0.477	A	0.9597
3114	3.211	3.04	A	0.9597
3114	3.211	2.45	A	0.9597
3110	3.216	14	A	0.9597
3110	3.216	14.2	A	0.9597
3109	3.216	0.006	A	0.9597
3106	3.219	0.0819	A	0.9597
3106	3.22	10.4	A	0.9597
3106	3.22	10.3	A	0.9597
3095	3.231	1.86	A	0.9597
3095	3.231	1.83	A	0.9597
3095	3.231	0.007	A	0.9597
3091	3.235	0.389	A	0.9597
3091	3.235	3.15	A	0.9597
3091	3.235	3.36	A	0.9597
3085	3.241	0.118	A	0.9597
3085	3.241	0.119	A	0.9597
3085	3.241	0.0482	A	0.9597
1599	6.253	66.9	A	0.9691
1599	6.253	66.9	A	0.9691
1598	6.258	0.0551	A	0.9691
1581	6.325	7.01	A	0.9691
1581	6.325	6.95	A	0.9691
1567	6.38	0.0811	A	0.9691
1567	6.382	14.4	A	0.9691
1567	6.382	14.5	A	0.9691
1558	6.42	123	A	0.9691
1558	6.42	123	A	0.9691
1555	6.432	0.0435	A	0.9691
1547	6.464	0.0101	A	0.9691
1525	6.559	0.582	A	0.9691
1521	6.573	177	A	0.9691
1521	6.574	177	A	0.9691
1506	6.639	0.354	A	0.9691
1498	6.677	141	A	0.9691
1498	6.677	141	A	0.9691
1486	6.73	0.0185	A	0.9691
1481	6.752	356	A	0.9691
1481	6.752	357	A	0.9691
1473	6.788	0.0134	A	0.9691
1465	6.828	0.0076	A	0.9691
1461	6.845	150	A	0.9691
1461	6.845	150	A	0.9691
1458	6.858	412	A	0.9691
1458	6.858	413	A	0.9691
1431	6.989	60.4	A	0.9691
1431	6.989	59.8	A	0.9691
1427	7.008	0.209	A	0.9691
1410	7.094	0.42	A	0.9691
1410	7.094	10.1	A	0.9691
1410	7.094	10	A	0.9691
1379	7.25	0.0113	A	0.9691
1378	7.259	50.2	A	0.9691
1378	7.259	50.2	A	0.9691
1363	7.338	120	A	0.9691
1363	7.338	121	A	0.9691
1346	7.431	0.805	A	0.9691
1345	7.433	375	A	0.9691
1345	7.433	375	A	0.9691
1340	7.461	0.146	A	0.9691
1338	7.475	39	A	0.9691
1338	7.475	39.3	A	0.9691
1325	7.548	0.159	A	0.9691
1324	7.554	241	A	0.9691
1324	7.554	241	A	0.9691
1314	7.613	85.5	A	0.9691
1314	7.613	85	A	0.9691
1313	7.619	0.441	A	0.9691
1303	7.673	0.326	A	0.9691
1270	7.875	0.0066	A	0.9691
1267	7.89	36.9	A	0.9691
1267	7.89	37.2	A	0.9691
1258	7.95	0.259	A	0.9691
1255	7.969	132	A	0.9691
1255	7.969	131	A	0.9691
1243	8.044	0.001	A	0.9691
1228	8.145	433	A	0.9691
1228	8.145	432	A	0.9691
1220	8.195	0.0111	A	0.9691
1201	8.329	236	A	0.9691
1201	8.329	236	A	0.9691
1194	8.372	0.0175	A	0.9691
1183	8.456	0.012	A	0.9691
1180	8.475	250	A	0.9691
1180	8.475	251	A	0.9691
1167	8.568	970	A	0.9691
1167	8.568	969	A	0.9691
1148	8.71	0.037	A	0.9691
1134	8.821	97.3	A	0.9691
1134	8.821	96.7	A	0.9691
1119	8.934	0.002	A	0.9691
1109	9.013	111	A	0.9691
1109	9.013	111	A	0.9691
1090	9.175	30.6	A	0.9691
1090	9.175	30.5	A	0.9691
1086	9.208	0.0172	A	0.9794
1068	9.36	0.0143	A	0.9794
1067	9.375	28.9	A	0.9794
1067	9.375	29	A	0.9794
1056	9.473	0.0164	A	0.9794
1036	9.65	245	A	0.9794
1036	9.651	244	A	0.9794
993.5	10.07	129	A	0.9794
993.5	10.07	131	A	0.9794
992.7	10.07	10.4	A	0.9794
992.6	10.07	33.2	A	0.9794
992.6	10.07	36.4	A	0.9794
988.2	10.12	0.0002	A	0.9794
978.3	10.22	0.0487	A	0.9794
977.8	10.23	0.0904	A	0.9794
977.8	10.23	0.0955	A	0.9794
943.5	10.6	0.0837	A	0.9794
943.5	10.6	0.0819	A	0.9794
942.4	10.61	1.07	A	0.9794
912.5	10.96	19.3	A	0.9794
912.5	10.96	19.3	A	0.9794
906.1	11.04	0.125	A	0.9794
903.9	11.06	0.0832	A	0.9794
902.1	11.09	0.361	A	0.9794
902.1	11.09	0.361	A	0.9794
858	11.65	0.104	A	0.9794
858	11.66	0.104	A	0.9794
857.2	11.67	3.35	A	0.9794
852.3	11.73	10.6	A	0.9794
852.3	11.73	10.6	A	0.9794
836.6	11.95	39.3	A	0.9794
833.6	12	0.299	A	0.9794
833.5	12	0.312	A	0.9794
822.2	12.16	0.128	A	0.9794
798.7	12.52	59.3	A	0.9794
796.8	12.55	0.014	A	0.9794
796.7	12.55	0.019	A	0.9794
770.9	12.97	0.039	A	0.9794
764.4	13.08	7.1	A	0.9794
763.2	13.1	98.3	A	0.9794
763.2	13.1	98.4	A	0.9794
758.8	13.18	131	A	0.9794
758.1	13.19	3.83	A	0.9794
758.1	13.19	3.45	A	0.9794
742.3	13.47	44.1	A	0.9794
738	13.55	0.0888	A	0.9794
738	13.55	0.0893	A	0.9794
718.6	13.92	0.292	A	0.9794
714.5	14	3.79	A	0.9794
710.9	14.07	0.172	A	0.9794
710.9	14.07	0.17	A	0.9794
681.6	14.67	27.8	A	0.9794
681.6	14.67	27.7	A	0.9794
674.6	14.82	0.052	A	0.9794
674.6	14.82	0.0528	A	0.9794
665.9	15.02	0.707	A	0.9794
662.1	15.1	1.4	A	0.9794
662	15.1	1.42	A	0.9794
657.1	15.22	24.5	A	0.9794
657.1	15.22	24.5	A	0.9794
626.9	15.95	157	A	0.9794
626.8	15.95	157	A	0.9794
622.8	16.06	0.0004	A	0.9794
613.9	16.29	0.175	A	0.9794
611.9	16.34	2.9	A	0.9794
602.9	16.59	26.4	A	0.9794
602.9	16.59	26.4	A	0.9794
591.9	16.89	1.24	A	0.9794
591.9	16.9	1.24	A	0.9794
576	17.36	0.0546	A	0.9794
562.5	17.78	0.168	A	0.9794
562.5	17.78	0.165	A	0.9794
547.7	18.26	0.75	A	0.9794
545.1	18.35	12.4	A	0.9794
545	18.35	12.4	A	0.9794
544.7	18.36	0.0871	A	0.9794
529.9	18.87	0.0312	A	0.9794
521.4	19.18	10.1	A	0.9794
521.4	19.18	10.1	A	0.9794
519.9	19.23	7.38	A	0.9794
510.3	19.6	0.962	A	0.9794
510.2	19.6	0.952	A	0.9794
467	21.42	0.0535	A	0.9794
463.1	21.59	0.577	A	0.9794
463.1	21.59	0.571	A	0.9794
441.7	22.64	0.0503	A	0.9794
441.4	22.66	7.56	A	0.9794
441.4	22.66	7.58	A	0.9794
431.1	23.19	2.23	A	0.9794
431.1	23.2	2.26	A	0.9794
429	23.31	2.17	A	0.9794
416.9	23.99	0.0034	A	0.9794
393.6	25.41	40.5	A	0.9794
393.6	25.41	40.5	A	0.9794
379.7	26.34	1.06	A	0.9794
379.7	26.34	1.08	A	0.9794
362.5	27.58	0.0532	A	0.9794
321	31.15	0.0256	A	0.9794
319.8	31.27	0.605	A	0.9794
319.7	31.28	0.614	A	0.9794
301.5	33.16	6.67	A	0.9794
301.5	33.17	6.66	A	0.9794
281.1	35.58	1.29	A	0.9794
274.7	36.41	0.032	A	0.9794
251.1	39.83	0.347	A	0.9794
251	39.84	0.347	A	0.9794
227.5	43.95	11.1	A	0.9794
227.5	43.96	11.1	A	0.9794
211.6	47.25	3.36	A	0.9794
204.1	48.99	0.604	A	0.9794
167.2	59.8	0.366	A	0.9794
167.1	59.83	0.367	A	0.9794
155.1	64.47	0.816	A	0.9794
131.7	75.91	0.365	A	0.9794
131.7	75.92	0.366	A	0.9794
122.2	81.85	2.3	A	0.9794
122.2	81.86	2.29	A	0.9794
117.1	85.38	1.03	A	0.9794
78.6	127.2	0.0432	A	0.9794
78.49	127.4	0.0445	A	0.9794
69.66	143.6	2.21	A	0.9794
54.76	182.6	0.0002	A	0.9794
54.73	182.7	0.0002	A	0.9794
39.45	253.5	1.58	A	0.9794
9.972	1003	0.0035	A	0.9794
8.252	1212	0.0231	A	0.9794
8.161	1225	0.0235	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