NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3087	3.239	31.9	A'	0.9597
3063	3.265	9.12	A'	0.9597
3052	3.276	129	A'	0.9597
3047	3.282	140	A'	0.9597
3046	3.283	225	A'	0.9597
3045	3.284	129	A'	0.9597
3044	3.285	18	A'	0.9597
3041	3.289	29.4	A'	0.9597
3030	3.301	8.12	A'	0.9597
3029	3.302	6.93	A'	0.9597
3027	3.303	21.8	A'	0.9597
3026	3.305	37.4	A'	0.9597
3024	3.307	39.9	A'	0.9597
3023	3.308	0.534	A'	0.9597
3022	3.309	39.8	A'	0.9597
3021	3.31	0.531	A'	0.9597
1615	6.191	13.9	A'	0.9691
1600	6.249	51	A'	0.9691
1590	6.291	23.6	A'	0.9691
1586	6.306	25.8	A'	0.9691
1578	6.339	57.5	A'	0.9691
1568	6.379	47.7	A'	0.9691
1565	6.39	98.6	A'	0.9691
1558	6.419	15.8	A'	0.9691
1555	6.43	2.35	A'	0.9691
1539	6.496	20.3	A'	0.9691
1524	6.563	2.92	A'	0.9691
1500	6.667	5.18	A'	0.9691
1493	6.696	27.3	A'	0.9691
1479	6.762	1.92	A'	0.9691
1468	6.811	13	A'	0.9691
1467	6.818	3.03	A'	0.9691
1451	6.892	9.04	A'	0.9691
1437	6.961	1.44	A'	0.9691
1426	7.011	3.16	A'	0.9691
1420	7.04	6.9	A'	0.9691
1414	7.074	19.3	A'	0.9691
1406	7.113	11	A'	0.9691
1399	7.145	1.38	A'	0.9691
1386	7.217	1.12	A'	0.9691
1383	7.23	4.44	A'	0.9691
1378	7.259	2.25	A'	0.9691
1365	7.325	4.86	A'	0.9691
1361	7.346	15.1	A'	0.9691
1351	7.402	31.5	A'	0.9691
1344	7.439	8.22	A'	0.9691
1339	7.47	34.8	A'	0.9691
1330	7.518	6.43	A'	0.9691
1320	7.575	36.4	A'	0.9691
1317	7.594	215	A'	0.9691
1304	7.666	5.91	A'	0.9691
1290	7.752	8.59	A'	0.9691
1282	7.8	37.1	A'	0.9691
1267	7.89	83.7	A'	0.9691
1256	7.961	95.6	A'	0.9691
1241	8.056	1.93	A'	0.9691
1225	8.161	19.2	A'	0.9691
1221	8.189	7.44	A'	0.9691
1214	8.236	10.3	A'	0.9691
1185	8.437	3.91	A'	0.9691
1176	8.507	0.507	A'	0.9691
1172	8.534	27.6	A'	0.9691
1163	8.595	16.1	A'	0.9691
1161	8.617	14.9	A'	0.9691
1154	8.664	0.506	A'	0.9691
1138	8.785	2.03	A'	0.9691
1136	8.804	8.25	A'	0.9691
1118	8.941	10.3	A'	0.9691
1092	9.159	3.26	A'	0.9691
1087	9.202	1.54	A'	0.9794
1080	9.258	9.99	A'	0.9794
1074	9.307	0.945	A'	0.9794
1049	9.532	9.21	A'	0.9794
1025	9.755	1.76	A'	0.9794
1005	9.95	5.19	A'	0.9794
929.8	10.76	7.55	A'	0.9794
926.2	10.8	0.0022	A"	0.9794
919.1	10.88	0.0906	A"	0.9794
916	10.92	0.202	A"	0.9794
913.8	10.94	0.635	A"	0.9794
903.8	11.06	0	A"	0.9794
903.6	11.07	0.205	A'	0.9794
885.4	11.29	3.14	A'	0.9794
871.8	11.47	5.7	A'	0.9794
845.8	11.82	7.41	A'	0.9794
844.4	11.84	98.7	A"	0.9794
838	11.93	0.0928	A"	0.9794
828.6	12.07	1.78	A"	0.9794
827.3	12.09	1.11	A'	0.9794
823.1	12.15	60.4	A"	0.9794
807.3	12.39	0.0773	A"	0.9794
798.3	12.53	0.134	A"	0.9794
789	12.67	0.0126	A"	0.9794
783.8	12.76	0.0733	A'	0.9794
775.7	12.89	1.79	A"	0.9794
773.1	12.94	3.94	A"	0.9794
769.7	12.99	1.01	A"	0.9794
759.9	13.16	0.392	A"	0.9794
752.2	13.29	1.11	A"	0.9794
745.4	13.42	6.52	A'	0.9794
739.3	13.53	4.1	A"	0.9794
732.8	13.65	1.42	A"	0.9794
731.9	13.66	1.39	A'	0.9794
725.4	13.79	23.9	A"	0.9794
710.5	14.07	1.44	A"	0.9794
695.3	14.38	0.426	A'	0.9794
682	14.66	3.98	A"	0.9794
677.1	14.77	0.108	A'	0.9794
657.5	15.21	7.81	A'	0.9794
653	15.31	2.57	A"	0.9794
631.6	15.83	1.11	A'	0.9794
625.7	15.98	1.21	A"	0.9794
618.8	16.16	1.33	A"	0.9794
614.1	16.28	2.98	A'	0.9794
606.5	16.49	0.144	A"	0.9794
602.5	16.6	0.19	A'	0.9794
596.6	16.76	4.07	A"	0.9794
585.8	17.07	2.08	A'	0.9794
576.8	17.34	0.421	A"	0.9794
561.5	17.81	5.19	A'	0.9794
560.6	17.84	0.3	A"	0.9794
558.3	17.91	0.226	A"	0.9794
551.1	18.15	0.509	A'	0.9794
531.3	18.82	0.795	A'	0.9794
530.7	18.84	0.118	A"	0.9794
521.9	19.16	0.295	A'	0.9794
521.3	19.18	0.857	A"	0.9794
492.7	20.3	0.728	A"	0.9794
490	20.41	0.831	A'	0.9794
459.3	21.77	0.261	A"	0.9794
457.2	21.87	0.34	A'	0.9794
432.8	23.1	4.06	A'	0.9794
413.6	24.18	0.306	A'	0.9794
408.8	24.46	0.0097	A"	0.9794
368	27.17	0.0985	A"	0.9794
366.3	27.3	0.262	A'	0.9794
359.4	27.82	0.794	A"	0.9794
358.8	27.87	2.96	A'	0.9794
346.8	28.83	0.0475	A"	0.9794
310.3	32.22	4.87	A'	0.9794
305.1	32.78	1.55	A"	0.9794
295.5	33.84	10.5	A'	0.9794
293	34.13	0.101	A"	0.9794
280.4	35.67	0.177	A"	0.9794
271.6	36.82	3.21	A'	0.9794
239.7	41.72	0.0214	A"	0.9794
231.8	43.14	0.419	A"	0.9794
214.2	46.68	2.55	A'	0.9794
190	52.64	0.0129	A"	0.9794
179.6	55.66	0.0425	A"	0.9794
148.8	67.21	0.0371	A"	0.9794
114.4	87.38	0.436	A"	0.9794
102.9	97.14	0.0186	A"	0.9794
75.31	132.8	0.412	A"	0.9794
57.97	172.5	0.0009	A"	0.9794
32.58	306.9	0.0067	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