NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3122	3.203	11.7	A'	0.9597
3094	3.232	11.4	A'	0.9597
3093	3.233	29.9	A'	0.9597
3085	3.241	9.91	A'	0.9597
3080	3.247	29.9	A'	0.9597
3079	3.248	47	A'	0.9597
3079	3.248	49	A'	0.9597
3074	3.253	31.7	A'	0.9597
3073	3.254	20	A'	0.9597
3073	3.255	3.85	A'	0.9597
3066	3.261	54.9	A'	0.9597
3066	3.261	19.9	A'	0.9597
3066	3.261	6.7	A'	0.9597
3060	3.268	5.91	A'	0.9597
3053	3.276	0.346	A'	0.9597
3052	3.276	0.27	A'	0.9597
3051	3.278	4.27	A'	0.9597
3049	3.28	6.72	A'	0.9597
3048	3.28	4.48	A'	0.9597
3048	3.281	1.22	A'	0.9597
1636	6.112	0.0463	A'	0.9691
1627	6.145	0.0376	A'	0.9691
1622	6.163	0.71	A'	0.9691
1619	6.177	0.409	A'	0.9691
1608	6.219	0.454	A'	0.9691
1598	6.258	4.26	A'	0.9691
1596	6.266	6.07	A'	0.9691
1571	6.364	0.198	A'	0.9691
1569	6.372	0.016	A'	0.9691
1566	6.387	0.134	A'	0.9691
1522	6.571	18	A'	0.9691
1514	6.604	38.4	A'	0.9691
1504	6.65	20.2	A'	0.9691
1485	6.736	0.0722	A'	0.9691
1471	6.798	5.76	A'	0.9691
1461	6.843	11.8	A'	0.9691
1452	6.886	0.834	A'	0.9691
1440	6.945	0.979	A'	0.9691
1439	6.948	8.48	A'	0.9691
1430	6.992	4.94	A'	0.9691
1424	7.023	4.68	A'	0.9691
1396	7.163	0.182	A'	0.9691
1394	7.173	1.04	A'	0.9691
1381	7.244	4.57	A'	0.9691
1363	7.338	0.989	A'	0.9691
1355	7.378	3.27	A'	0.9691
1341	7.457	2	A'	0.9691
1334	7.494	0.727	A'	0.9691
1326	7.54	2.99	A'	0.9691
1321	7.569	4.92	A'	0.9691
1310	7.633	0.668	A'	0.9691
1308	7.642	4.8	A'	0.9691
1293	7.734	0.293	A'	0.9691
1278	7.825	0.291	A'	0.9691
1267	7.893	1.65	A'	0.9691
1241	8.057	2.16	A'	0.9691
1227	8.152	1.62	A'	0.9691
1222	8.182	1.69	A'	0.9691
1214	8.234	0.0582	A'	0.9691
1211	8.255	4.7	A'	0.9691
1208	8.281	2.38	A'	0.9691
1201	8.327	5.29	A'	0.9691
1188	8.416	15.6	A'	0.9691
1184	8.443	9.47	A'	0.9691
1162	8.609	1.04	A'	0.9691
1152	8.677	0.981	A'	0.9691
1152	8.681	0.354	A'	0.9691
1148	8.708	0.219	A'	0.9691
1130	8.849	0.499	A'	0.9691
1125	8.888	0.934	A'	0.9691
1103	9.067	0.675	A'	0.9691
1052	9.505	2.31	A'	0.9794
1034	9.67	6.39	A'	0.9794
1026	9.746	2.15	A'	0.9794
1024	9.764	1.76	A'	0.9794
1007	9.935	1.83	A'	0.9794
967.9	10.33	0	A"	0.9794
967.8	10.33	0.0008	A"	0.9794
966.6	10.35	0.542	A'	0.9794
965	10.36	0.0211	A"	0.9794
951.4	10.51	0.0067	A"	0.9794
936.3	10.68	6.66	A"	0.9794
935.3	10.69	0.124	A"	0.9794
924.5	10.82	3.25	A"	0.9794
919.4	10.88	0.484	A'	0.9794
898.8	11.13	1.1	A'	0.9794
890.8	11.23	0.0068	A"	0.9794
885.7	11.29	5.53	A"	0.9794
875.5	11.42	2.64	A'	0.9794
874.2	11.44	42.5	A"	0.9794
865.8	11.55	45.3	A"	0.9794
859.6	11.63	13.1	A"	0.9794
846.8	11.81	1.47	A"	0.9794
842.3	11.87	0.583	A"	0.9794
835.3	11.97	0.0246	A"	0.9794
828	12.08	0.0198	A'	0.9794
822.2	12.16	3.89	A"	0.9794
808.1	12.37	0.0533	A'	0.9794
801.8	12.47	16.6	A"	0.9794
786.8	12.71	0.116	A'	0.9794
779.6	12.83	0.811	A"	0.9794
762.4	13.12	6.85	A"	0.9794
754.1	13.26	7.17	A"	0.9794
753.3	13.27	2.7	A'	0.9794
749.4	13.34	1.23	A"	0.9794
744	13.44	61.2	A"	0.9794
743.8	13.44	0.136	A"	0.9794
739.3	13.53	6.02	A"	0.9794
733.8	13.63	0.0806	A'	0.9794
709.2	14.1	0.356	A'	0.9794
701.4	14.26	2.02	A"	0.9794
684.9	14.6	1.86	A"	0.9794
661.7	15.11	1.27	A"	0.9794
644.8	15.51	2	A'	0.9794
638.6	15.66	0.439	A'	0.9794
627.2	15.94	4.46	A'	0.9794
623.8	16.03	3.16	A'	0.9794
618.6	16.17	3.31	A'	0.9794
581.3	17.2	2.94	A'	0.9794
556.3	17.98	1.81	A"	0.9794
554.1	18.05	3.42	A'	0.9794
545	18.35	0.0099	A"	0.9794
541.1	18.48	0.57	A"	0.9794
527	18.98	0.0559	A"	0.9794
524.1	19.08	0.222	A'	0.9794
512.9	19.5	1.33	A'	0.9794
482.8	20.71	2.8	A'	0.9794
474.1	21.09	15	A"	0.9794
471	21.23	0.0498	A"	0.9794
470.6	21.25	1.7	A'	0.9794
449.6	22.24	0.412	A"	0.9794
442.9	22.58	0.618	A"	0.9794
427.4	23.4	6.12	A'	0.9794
421.1	23.75	1.85	A"	0.9794
400.9	24.95	0.0001	A"	0.9794
377.1	26.52	0.819	A'	0.9794
343.1	29.15	0.0093	A"	0.9794
318.5	31.4	0.0177	A"	0.9794
276.7	36.14	0.367	A'	0.9794
272	36.76	0.195	A'	0.9794
262.6	38.09	0.55	A"	0.9794
252.5	39.61	0.0475	A'	0.9794
243.6	41.05	0.479	A"	0.9794
229.6	43.56	0.691	A"	0.9794
210.4	47.53	0.0659	A"	0.9794
187.5	53.34	0.0709	A'	0.9794
157.6	63.43	0.128	A"	0.9794
128	78.14	0.168	A"	0.9794
108.6	92.1	0.0092	A'	0.9794
104.1	96.02	0.041	A"	0.9794
82.69	120.9	0.0505	A"	0.9794
79.52	125.7	0.0207	A'	0.9794
42.67	234.3	0.207	A"	0.9794
39.12	255.6	0.256	A"	0.9794
14.38	695.6	0	A"	0.9794
9.293	1076	0.0021	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