NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3067	3.261	52.6	A	0.9597
3066	3.261	171	A	0.9597
3066	3.262	47.2	A	0.9597
3066	3.262	32.3	A	0.9597
3066	3.262	27.3	A	0.9597
3051	3.278	0.17	A	0.9597
3050	3.279	0.77	A	0.9597
3050	3.279	18.2	A	0.9597
3049	3.28	29	A	0.9597
3048	3.28	1.57	A	0.9597
3047	3.282	2.62	A	0.9597
3046	3.283	23.8	A	0.9597
3046	3.283	7.25	A	0.9597
3046	3.283	0.0455	A	0.9597
3043	3.287	38.1	A	0.9597
3042	3.287	8.99	A	0.9597
2961	3.377	18	A	0.9597
2961	3.377	71	A	0.9597
2898	3.45	34.5	A	0.9597
2888	3.462	33.7	A	0.9597
1628	6.143	5.99	A	0.9691
1622	6.165	21.2	A	0.9691
1614	6.196	16	A	0.9691
1610	6.212	0.266	A	0.9691
1607	6.222	0.467	A	0.9691
1603	6.239	2.46	A	0.9691
1602	6.242	7.58	A	0.9691
1595	6.271	0.0186	A	0.9691
1585	6.31	1.05	A	0.9691
1582	6.321	0.472	A	0.9691
1575	6.348	1.11	A	0.9691
1558	6.417	0.114	A	0.9691
1554	6.435	0.139	A	0.9691
1530	6.536	6.5	A	0.9691
1506	6.641	1.48	A	0.9691
1503	6.652	0.601	A	0.9691
1503	6.653	5.24	A	0.9691
1490	6.709	1.04	A	0.9691
1482	6.746	0.0596	A	0.9691
1475	6.778	0.728	A	0.9691
1469	6.806	0.0346	A	0.9691
1468	6.814	0.868	A	0.9691
1464	6.833	0.412	A	0.9691
1460	6.849	1.31	A	0.9691
1458	6.86	3.41	A	0.9691
1457	6.862	0.245	A	0.9691
1452	6.885	1.75	A	0.9691
1438	6.954	0.227	A	0.9691
1430	6.994	2.21	A	0.9691
1420	7.041	0.473	A	0.9691
1411	7.086	0.479	A	0.9691
1410	7.094	0.259	A	0.9691
1403	7.126	0.0058	A	0.9691
1402	7.131	0.813	A	0.9691
1398	7.155	0.62	A	0.9691
1397	7.159	0.0116	A	0.9691
1393	7.177	0.379	A	0.9691
1391	7.189	3.9	A	0.9691
1388	7.206	1.17	A	0.9691
1383	7.23	1.45	A	0.9691
1373	7.284	1.46	A	0.9691
1370	7.298	2.81	A	0.9691
1363	7.337	0.0209	A	0.9691
1362	7.34	3.55	A	0.9691
1356	7.375	0.235	A	0.9691
1349	7.413	1.99	A	0.9691
1337	7.481	0.447	A	0.9691
1331	7.511	1.07	A	0.9691
1324	7.551	14.1	A	0.9691
1314	7.613	0.165	A	0.9691
1305	7.66	8.25	A	0.9691
1298	7.705	0.407	A	0.9691
1291	7.744	3.92	A	0.9691
1283	7.794	26.6	A	0.9691
1282	7.799	18.5	A	0.9691
1270	7.875	12.5	A	0.9691
1270	7.877	6.15	A	0.9691
1262	7.927	0.0839	A	0.9691
1255	7.971	0.439	A	0.9691
1248	8.012	0.0398	A	0.9691
1239	8.07	0.949	A	0.9691
1213	8.244	0.87	A	0.9691
1210	8.263	4.19	A	0.9691
1198	8.347	0.357	A	0.9691
1186	8.434	4.35	A	0.9691
1183	8.451	0.0131	A	0.9691
1182	8.46	0.157	A	0.9691
1173	8.525	0.173	A	0.9691
1169	8.556	16.1	A	0.9691
1165	8.583	0.125	A	0.9691
1156	8.648	16.3	A	0.9691
1148	8.712	0.259	A	0.9691
1144	8.742	1.33	A	0.9691
1139	8.78	0.0784	A	0.9691
1121	8.924	0.242	A	0.9691
1109	9.019	0.0071	A	0.9691
1103	9.065	0.0017	A	0.9691
1094	9.14	0.192	A	0.9691
1077	9.289	0.51	A	0.9794
1039	9.622	6.7	A	0.9794
1031	9.699	0.26	A	0.9794
1014	9.862	7.32	A	0.9794
1007	9.927	0.97	A	0.9794
993.4	10.07	0.0377	A	0.9794
992	10.08	0.676	A	0.9794
990.1	10.1	0.398	A	0.9794
980.2	10.2	0.93	A	0.9794
955.2	10.47	0	A	0.9794
953.6	10.49	0.0035	A	0.9794
950.2	10.52	0.0023	A	0.9794
947.9	10.55	0.0084	A	0.9794
947.9	10.55	0.0369	A	0.9794
943	10.6	0.127	A	0.9794
889.1	11.25	126	A	0.9794
886.7	11.28	36.8	A	0.9794
884.6	11.3	0.308	A	0.9794
882.5	11.33	1.27	A	0.9794
875.2	11.43	0.276	A	0.9794
871.1	11.48	0.933	A	0.9794
866.8	11.54	0.053	A	0.9794
859.6	11.63	0.0483	A	0.9794
846.6	11.81	1.15	A	0.9794
830.8	12.04	2.69	A	0.9794
828.6	12.07	2.61	A	0.9794
828.1	12.08	3.17	A	0.9794
823.1	12.15	0.0535	A	0.9794
817.3	12.24	0.617	A	0.9794
809.8	12.35	0.001	A	0.9794
805.4	12.42	0.114	A	0.9794
801.4	12.48	2.52	A	0.9794
790.3	12.65	0.0008	A	0.9794
783.4	12.77	25.3	A	0.9794
772.7	12.94	0.379	A	0.9794
752.6	13.29	0.0713	A	0.9794
747.7	13.37	0.0387	A	0.9794
747.1	13.38	0.0224	A	0.9794
747	13.39	0.0018	A	0.9794
745	13.42	0.112	A	0.9794
744.5	13.43	0.0157	A	0.9794
742.7	13.46	0.0385	A	0.9794
735	13.6	0.184	A	0.9794
725.3	13.79	2.66	A	0.9794
714.8	13.99	6.15	A	0.9794
696.1	14.37	2.52	A	0.9794
679.3	14.72	0.0114	A	0.9794
675.7	14.8	0.914	A	0.9794
647.5	15.44	3.19	A	0.9794
647.1	15.45	0.646	A	0.9794
643.8	15.53	1.62	A	0.9794
633.1	15.8	1.23	A	0.9794
625.1	16	0.233	A	0.9794
622.6	16.06	0.0512	A	0.9794
622.3	16.07	0.787	A	0.9794
616.8	16.21	0.0699	A	0.9794
611.5	16.35	0.13	A	0.9794
608.3	16.44	0.149	A	0.9794
602.6	16.59	0.004	A	0.9794
598.7	16.7	0.0779	A	0.9794
594.7	16.81	0.241	A	0.9794
593.7	16.84	0.147	A	0.9794
587.6	17.02	0.0702	A	0.9794
584.9	17.1	0.491	A	0.9794
573.6	17.43	9.93	A	0.9794
570.4	17.53	0.0051	A	0.9794
565.8	17.67	2.63	A	0.9794
561.7	17.8	0.0496	A	0.9794
560	17.86	0.124	A	0.9794
550.7	18.16	0.129	A	0.9794
545.1	18.35	1.17	A	0.9794
531.6	18.81	0.151	A	0.9794
525.3	19.04	0.633	A	0.9794
515	19.42	0.473	A	0.9794
500.7	19.97	1.56	A	0.9794
496.3	20.15	0.821	A	0.9794
487.3	20.52	0.27	A	0.9794
485	20.62	1.65	A	0.9794
471.8	21.19	0.224	A	0.9794
466.2	21.45	0.0549	A	0.9794
455	21.98	0.108	A	0.9794
451.3	22.16	0.357	A	0.9794
443.4	22.55	0.015	A	0.9794
420.6	23.78	0.0265	A	0.9794
398.1	25.12	0.484	A	0.9794
392.1	25.5	0.0189	A	0.9794
387.9	25.78	0.0005	A	0.9794
386	25.91	0.173	A	0.9794
381.5	26.22	0.17	A	0.9794
378.1	26.45	0.0634	A	0.9794
370.8	26.97	0.324	A	0.9794
364.6	27.43	0.185	A	0.9794
364.1	27.47	0.0016	A	0.9794
340.8	29.34	0.029	A	0.9794
339.4	29.46	0.0185	A	0.9794
325.6	30.71	0.0497	A	0.9794
321.3	31.12	0.17	A	0.9794
290.1	34.47	0.244	A	0.9794
285.7	35	0.0264	A	0.9794
270.4	36.98	4.27	A	0.9794
262.2	38.14	4.69	A	0.9794
253.7	39.41	0.539	A	0.9794
248.9	40.18	0.0122	A	0.9794
247.7	40.37	0.0651	A	0.9794
233.1	42.9	1.25	A	0.9794
228.9	43.69	0.0558	A	0.9794
228.1	43.85	3.31	A	0.9794
207.7	48.15	0.286	A	0.9794
191.6	52.18	0.146	A	0.9794
139.1	71.88	0.0457	A	0.9794
138.5	72.18	0.0157	A	0.9794
130.8	76.46	0.0059	A	0.9794
129.7	77.13	0.0275	A	0.9794
98.87	101.1	0.0043	A	0.9794
73.23	136.6	0.0454	A	0.9794
55.89	178.9	1.98	A	0.9794
39.53	253	0.0004	A	0.9794
38.33	260.9	0.0121	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