NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3139	3.186	17.3	A'	0.9597
3122	3.203	10.4	A'	0.9597
3118	3.207	4.18	A'	0.9597
3117	3.209	2.57	A'	0.9597
3107	3.219	0.368	A'	0.9597
3104	3.221	2.42	A'	0.9597
3102	3.224	2.21	A'	0.9597
3098	3.228	0.38	A'	0.9597
3098	3.228	1.75	A'	0.9597
3097	3.229	0.156	A'	0.9597
3096	3.23	0.805	A'	0.9597
3093	3.233	0.325	A'	0.9597
3088	3.238	0.605	A'	0.9597
3087	3.239	0.166	A'	0.9597
3085	3.242	1.92	A'	0.9597
3083	3.243	0.0067	A'	0.9597
3081	3.245	0.765	A'	0.9597
3080	3.246	0.611	A'	0.9597
3075	3.252	0.33	A'	0.9597
3074	3.253	0.613	A'	0.9597
1597	6.26	36.1	A'	0.9691
1577	6.341	48.9	A'	0.9691
1569	6.375	149	A'	0.9691
1566	6.385	343	A'	0.9691
1551	6.446	37.4	A'	0.9691
1550	6.452	57.6	A'	0.9691
1545	6.474	1.25	A'	0.9691
1536	6.51	40.6	A'	0.9691
1526	6.554	374	A'	0.9691
1526	6.555	256	A'	0.9691
1512	6.613	42.7	A'	0.9691
1494	6.693	136	A'	0.9691
1486	6.73	21.7	A'	0.9691
1483	6.744	133	A'	0.9691
1457	6.865	81.8	A'	0.9691
1456	6.869	274	A'	0.9691
1452	6.885	23.7	A'	0.9691
1441	6.941	13.1	A'	0.9691
1435	6.971	63.6	A'	0.9691
1426	7.013	40.2	A'	0.9691
1419	7.05	0.721	A'	0.9691
1391	7.19	77.1	A'	0.9691
1385	7.22	140	A'	0.9691
1376	7.269	28	A'	0.9691
1368	7.31	225	A'	0.9691
1342	7.451	948	A'	0.9691
1336	7.486	139	A'	0.9691
1331	7.514	1.06e+3	A'	0.9691
1319	7.583	7.55	A'	0.9691
1311	7.626	96.2	A'	0.9691
1303	7.672	275	A'	0.9691
1294	7.727	40.9	A'	0.9691
1284	7.791	8.03	A'	0.9691
1279	7.819	61.8	A'	0.9691
1263	7.916	15.6	A'	0.9691
1260	7.939	46	A'	0.9691
1243	8.044	56.4	A'	0.9691
1237	8.081	4.44	A'	0.9691
1220	8.199	552	A'	0.9691
1215	8.231	56	A'	0.9691
1208	8.279	206	A'	0.9691
1197	8.352	282	A'	0.9691
1187	8.422	12.1	A'	0.9691
1186	8.428	11.1	A'	0.9691
1179	8.48	6.33	A'	0.9691
1170	8.546	94.1	A'	0.9691
1167	8.571	176	A'	0.9691
1138	8.785	0.221	A'	0.9691
1125	8.889	23.4	A'	0.9691
1107	9.035	1.8	A'	0.9691
1092	9.155	70.9	A'	0.9691
1064	9.401	29.1	A'	0.9794
1051	9.515	13.7	A'	0.9794
1039	9.627	27.1	A'	0.9794
1015	9.857	112	A'	0.9794
1008	9.923	0.0009	A"	0.9794
999.1	10.01	0.009	A"	0.9794
993.4	10.07	0.0131	A"	0.9794
984.8	10.15	0.0094	A"	0.9794
984.5	10.16	56	A'	0.9794
973.5	10.27	11.3	A'	0.9794
972.5	10.28	4.35	A"	0.9794
956	10.46	2.63	A"	0.9794
945.5	10.58	0.0005	A"	0.9794
931	10.74	82.8	A'	0.9794
927.1	10.79	24.6	A"	0.9794
916.7	10.91	33.1	A"	0.9794
909.4	11	19.4	A"	0.9794
901.3	11.1	1.43	A"	0.9794
898.6	11.13	5.36	A'	0.9794
867.8	11.52	0.0019	A"	0.9794
863.5	11.58	0.173	A"	0.9794
859.2	11.64	0.515	A"	0.9794
855.3	11.69	0.0529	A"	0.9794
850	11.76	0.241	A"	0.9794
846	11.82	0.181	A'	0.9794
841.3	11.89	0.325	A'	0.9794
818.9	12.21	5.71	A"	0.9794
789.5	12.67	33.4	A'	0.9794
773.9	12.92	0.105	A"	0.9794
759.4	13.17	15.2	A"	0.9794
755.6	13.23	63.1	A"	0.9794
754.9	13.25	35.6	A'	0.9794
754.6	13.25	45.9	A"	0.9794
750.9	13.32	12.5	A"	0.9794
750.6	13.32	5.65	A'	0.9794
731.6	13.67	0.668	A"	0.9794
721.1	13.87	20.2	A'	0.9794
714.4	14	8.08	A"	0.9794
712.3	14.04	1.79	A"	0.9794
686.4	14.57	128	A'	0.9794
672.4	14.87	0.0662	A"	0.9794
651.3	15.36	10.6	A'	0.9794
645.5	15.49	8.14	A'	0.9794
632.7	15.8	1.45	A"	0.9794
616.1	16.23	0.895	A'	0.9794
609.8	16.4	20.3	A'	0.9794
606.1	16.5	31.1	A'	0.9794
567.6	17.62	1.02	A'	0.9794
555.1	18.02	3.8	A'	0.9794
531.2	18.83	103	A'	0.9794
525.8	19.02	0.0603	A"	0.9794
520.9	19.2	1.92	A"	0.9794
512.7	19.51	1.16	A"	0.9794
507.1	19.72	0.147	A"	0.9794
485.2	20.61	5.73	A'	0.9794
454	22.03	2.9	A'	0.9794
453.7	22.04	0.0579	A"	0.9794
437.2	22.87	20.6	A"	0.9794
430.2	23.25	0.605	A"	0.9794
424.5	23.56	2	A'	0.9794
410.1	24.38	0	A"	0.9794
404.2	24.74	0.0272	A"	0.9794
399.5	25.03	1.91	A"	0.9794
396.6	25.22	37.5	A'	0.9794
368	27.17	19.8	A'	0.9794
350.1	28.56	1.14	A"	0.9794
343.5	29.11	10	A'	0.9794
307.5	32.52	0.0497	A"	0.9794
275.8	36.26	6.61	A'	0.9794
262.4	38.11	0.563	A"	0.9794
256.4	39.01	1.75	A'	0.9794
251.5	39.76	0.162	A"	0.9794
221.2	45.22	0.0179	A"	0.9794
195.5	51.16	1.56	A"	0.9794
192.3	52	3.64	A'	0.9794
134.1	74.57	0.063	A"	0.9794
133.6	74.85	1.55	A'	0.9794
121.7	82.15	2.02	A"	0.9794
74.71	133.9	0.653	A"	0.9794
72.05	138.8	0.0008	A"	0.9794
61.58	162.4	0.0665	A'	0.9794
54.4	183.8	0.168	A"	0.9794
38.54	259.5	0.71	A"	0.9794
23.3	429.3	0.22	A"	0.9794
12.75	784.2	0.149	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