NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3113	3.213	53.8	A'	0.9595
3107	3.218	41.3	A'	0.9595
3105	3.221	18.6	A'	0.9595
3104	3.221	40.7	A'	0.9595
3101	3.225	17.4	A'	0.9595
3093	3.233	0.0203	A'	0.9595
3090	3.236	9.31	A'	0.9595
3083	3.244	0.0268	A'	0.9595
3080	3.246	1.41	A'	0.9595
3079	3.248	54.4	A'	0.9595
3075	3.252	3.84	A'	0.9595
3074	3.253	48	A'	0.9595
3072	3.255	45.3	A'	0.9595
3061	3.266	22.6	A'	0.9595
3059	3.269	0.752	A'	0.9595
3058	3.27	0.845	A'	0.9595
3055	3.274	4.22	A'	0.9595
3054	3.274	24.2	A'	0.9595
3050	3.279	0.748	A'	0.9595
3046	3.283	7.97	A'	0.9595
1603	6.237	1.33	A'	0.9523
1596	6.267	2.03	A'	0.9523
1595	6.27	0.531	A'	0.9523
1585	6.31	0.659	A'	0.9523
1583	6.316	0.404	A'	0.9523
1579	6.332	7.79	A'	0.9523
1568	6.378	0.872	A'	0.9523
1554	6.433	0.38	A'	0.9523
1543	6.48	0.0272	A'	0.9523
1530	6.537	1.3	A'	0.9523
1522	6.569	4.01	A'	0.9523
1504	6.648	11.7	A'	0.9523
1488	6.721	15.5	A'	0.9523
1483	6.743	15.2	A'	0.9523
1466	6.821	4.85	A'	0.9523
1448	6.907	1.96	A'	0.9523
1443	6.932	13.9	A'	0.9523
1437	6.96	16.3	A'	0.9523
1430	6.994	8.93	A'	0.9523
1422	7.031	18.6	A'	0.9523
1410	7.093	1.89	A'	0.9523
1389	7.199	1.51	A'	0.9523
1380	7.245	1.18	A'	0.9523
1353	7.389	0.574	A'	0.9523
1345	7.437	2.72	A'	0.9523
1344	7.441	7.41	A'	0.9523
1324	7.552	0.454	A'	0.9523
1316	7.599	0.823	A'	0.9523
1310	7.634	0.231	A'	0.9523
1303	7.677	1.05	A'	0.9523
1299	7.697	1.24	A'	0.9523
1294	7.73	0.0795	A'	0.9523
1277	7.828	2.56	A'	0.9523
1267	7.893	7.52	A'	0.9523
1261	7.927	0.427	A'	0.9523
1244	8.037	6.55	A'	0.9523
1239	8.07	1.73	A'	0.9523
1232	8.118	1.61	A'	0.9523
1229	8.136	1.74	A'	0.9523
1216	8.226	0.863	A'	0.9523
1208	8.275	5.46	A'	0.9523
1194	8.379	0.76	A'	0.9523
1186	8.428	0.936	A'	0.9523
1178	8.489	0.862	A'	0.9523
1177	8.493	0.816	A'	0.9523
1167	8.569	0.154	A'	0.9523
1163	8.598	7.02	A'	0.9523
1142	8.753	0.4	A'	0.9523
1129	8.86	0.893	A'	0.9523
1098	9.109	0.0107	A'	0.9523
1070	9.345	0.145	A'	0.9523
1061	9.429	1.2	A'	0.9563
1053	9.496	3.7	A'	0.9563
1031	9.697	4.05	A'	0.9563
1019	9.818	3.35	A'	0.9563
1007	9.927	0.186	A'	0.9563
1002	9.976	1.06	A'	0.9563
986.2	10.14	0.0868	A"	0.9563
982.3	10.18	0.0202	A"	0.9563
978.5	10.22	0	A"	0.9563
965.8	10.35	0.128	A"	0.9563
956.7	10.45	0.541	A"	0.9563
954.5	10.48	1.38	A'	0.9563
941.6	10.62	4.59	A"	0.9563
939.8	10.64	2.77	A"	0.9563
931	10.74	0.0003	A"	0.9563
904.3	11.06	11.1	A"	0.9563
897.2	11.15	53.2	A"	0.9563
890.4	11.23	7.94	A'	0.9563
866.7	11.54	0.615	A"	0.9563
863.3	11.58	2.22	A'	0.9563
863	11.59	2.08	A"	0.9563
858.5	11.65	0.83	A"	0.9563
854.6	11.7	0.437	A"	0.9563
840.7	11.9	0.156	A"	0.9563
827.6	12.08	5.15	A'	0.9563
818.2	12.22	37.1	A"	0.9563
812.6	12.31	0.943	A'	0.9563
803.9	12.44	9.8	A"	0.9563
771.2	12.97	0.0853	A"	0.9563
769.2	13	0.0008	A"	0.9563
767.5	13.03	1.53	A'	0.9563
759.8	13.16	0.365	A'	0.9563
759.5	13.17	0.0469	A"	0.9563
754.7	13.25	66.5	A"	0.9563
748	13.37	77.4	A"	0.9563
731.9	13.66	0.552	A"	0.9563
717.4	13.94	5.47	A"	0.9563
715	13.99	18.5	A"	0.9563
705.9	14.17	6.68	A'	0.9563
695.6	14.38	6.07	A'	0.9563
685.1	14.6	0.966	A'	0.9563
675.6	14.8	0.0017	A"	0.9563
653.1	15.31	3.08	A'	0.9563
635.9	15.73	1.69	A'	0.9563
632.1	15.82	0.667	A"	0.9563
627.4	15.94	3.28	A'	0.9563
578.3	17.29	2.72	A'	0.9563
574.5	17.41	0.247	A'	0.9563
572.6	17.46	0.461	A"	0.9563
556.5	17.97	0.593	A'	0.9563
555.2	18.01	0.0009	A"	0.9563
545	18.35	3.53	A"	0.9563
529.5	18.89	1.89	A'	0.9563
526.6	18.99	0.0226	A"	0.9563
497.1	20.12	10.5	A'	0.9563
484.1	20.66	1.52	A"	0.9563
474.4	21.08	0.544	A'	0.9563
455.2	21.97	2.63	A"	0.9563
451.5	22.15	5.38	A"	0.9563
442.2	22.61	3.94	A'	0.9563
422.9	23.65	0.118	A"	0.9563
417	23.98	1.26	A"	0.9563
402.3	24.85	0.226	A'	0.9563
397.3	25.17	1.64	A"	0.9563
395	25.32	1.58	A'	0.9563
353.5	28.29	1.18	A'	0.9563
353.5	28.29	0.0114	A"	0.9563
317.3	31.51	0.973	A"	0.9563
284.1	35.19	0.35	A'	0.9563
275	36.36	0.0463	A"	0.9563
261.2	38.28	0.0695	A'	0.9563
241.4	41.43	1.4	A"	0.9563
224.4	44.57	1.87	A"	0.9563
189.4	52.79	0.231	A"	0.9563
176.7	56.58	0.134	A'	0.9563
152.6	65.53	0.0256	A'	0.9563
128.7	77.71	0.676	A"	0.9563
123.6	80.91	0.107	A"	0.9563
90.8	110.1	0.059	A"	0.9563
68.99	145	0.157	A"	0.9563
66.3	150.8	0.103	A'	0.9563
59.27	168.7	0.161	A"	0.9563
38.41	260.4	0.0228	A"	0.9563
22	454.5	0.0738	A"	0.9563
16.73	597.9	0.0131	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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