NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3115	3.21	15.1	A'	0.9597
3100	3.226	3.04	A'	0.9597
3088	3.239	17	A'	0.9597
3085	3.242	31.9	A'	0.9597
3085	3.242	24.7	A'	0.9597
3084	3.243	17.2	A'	0.9597
3083	3.244	0.273	A'	0.9597
3074	3.253	3.69	A'	0.9597
3073	3.254	1.58	A'	0.9597
3070	3.257	0.0924	A'	0.9597
3070	3.257	2.24	A'	0.9597
3070	3.258	0.528	A'	0.9597
3069	3.259	2.03	A'	0.9597
3067	3.26	2.87	A'	0.9597
3065	3.263	2.51	A'	0.9597
3065	3.263	0.923	A'	0.9597
1610	6.211	22.5	A'	0.9691
1603	6.238	5.19	A'	0.9691
1596	6.264	198	A'	0.9691
1592	6.28	138	A'	0.9691
1587	6.301	9.44	A'	0.9691
1579	6.333	137	A'	0.9691
1569	6.373	16.9	A'	0.9691
1555	6.429	29.3	A'	0.9691
1552	6.443	27.1	A'	0.9691
1536	6.512	56.8	A'	0.9691
1519	6.584	2.73	A'	0.9691
1514	6.605	4.03	A'	0.9691
1500	6.667	1.42	A'	0.9691
1485	6.733	2.95	A'	0.9691
1481	6.753	3.21	A'	0.9691
1474	6.785	4.58	A'	0.9691
1462	6.839	2.58	A'	0.9691
1442	6.933	5.29	A'	0.9691
1438	6.952	11	A'	0.9691
1435	6.968	2.94	A'	0.9691
1425	7.017	36.1	A'	0.9691
1422	7.033	2.79	A'	0.9691
1419	7.047	3.18	A'	0.9691
1403	7.127	29.3	A'	0.9691
1400	7.144	15.6	A'	0.9691
1390	7.192	42.1	A'	0.9691
1384	7.224	1.91	A'	0.9691
1381	7.243	7.62	A'	0.9691
1372	7.287	8.59	A'	0.9691
1365	7.325	5.93	A'	0.9691
1355	7.38	83.3	A'	0.9691
1344	7.441	69.8	A'	0.9691
1333	7.5	96.5	A'	0.9691
1325	7.549	36.8	A'	0.9691
1308	7.647	56.4	A'	0.9691
1301	7.684	0.352	A'	0.9691
1290	7.751	50.9	A'	0.9691
1270	7.877	130	A'	0.9691
1260	7.939	211	A'	0.9691
1242	8.051	169	A'	0.9691
1225	8.162	11.7	A'	0.9691
1217	8.215	1.84	A'	0.9691
1214	8.24	0.2	A'	0.9691
1212	8.254	37.3	A'	0.9691
1201	8.329	6.18	A'	0.9691
1184	8.448	66.6	A'	0.9691
1183	8.454	59.1	A'	0.9691
1176	8.506	19.3	A'	0.9691
1156	8.648	3.37	A'	0.9691
1152	8.678	0.973	A'	0.9691
1148	8.71	0.0587	A'	0.9691
1140	8.769	8.31	A'	0.9691
1125	8.89	3.91	A'	0.9691
1095	9.131	1	A'	0.9691
1090	9.175	3.12	A'	0.9691
1079	9.264	3.13	A'	0.9794
1056	9.47	7.31	A'	0.9794
1014	9.86	0.153	A'	0.9794
981.5	10.19	0.779	A'	0.9794
979.7	10.21	0.147	A"	0.9794
977.7	10.23	0.003	A"	0.9794
967.6	10.33	0.0086	A"	0.9794
966.8	10.34	0.0147	A"	0.9794
957.9	10.44	0.505	A"	0.9794
954.6	10.48	1.65	A"	0.9794
954.5	10.48	2.41	A'	0.9794
922.4	10.84	1.64	A'	0.9794
913.9	10.94	27.7	A"	0.9794
907	11.02	38	A"	0.9794
898.9	11.12	28.7	A"	0.9794
898	11.14	1.3	A'	0.9794
873	11.46	2.86	A"	0.9794
868.6	11.51	0.167	A'	0.9794
855.1	11.69	34.5	A"	0.9794
828.6	12.07	29.1	A"	0.9794
823.9	12.14	1.12	A"	0.9794
810.8	12.33	17.8	A"	0.9794
810	12.35	2.04	A'	0.9794
792.1	12.62	1.24	A'	0.9794
790.1	12.66	0.438	A"	0.9794
783.9	12.76	6.38	A"	0.9794
771.3	12.97	0.944	A'	0.9794
762.7	13.11	0.285	A'	0.9794
761.2	13.14	0.506	A"	0.9794
756.1	13.23	5.41	A"	0.9794
744.5	13.43	8.04	A'	0.9794
743.6	13.45	1.03	A"	0.9794
727.3	13.75	4.79	A"	0.9794
715.5	13.98	0.155	A'	0.9794
701.3	14.26	2.93	A"	0.9794
691.4	14.46	0.637	A'	0.9794
682.7	14.65	0.0575	A"	0.9794
678	14.75	0.174	A"	0.9794
655.4	15.26	1.23	A'	0.9794
644.6	15.51	1.92	A"	0.9794
637.9	15.68	1.47	A'	0.9794
618.2	16.18	0.0428	A'	0.9794
613	16.31	4.67	A"	0.9794
610.6	16.38	0.268	A"	0.9794
602.4	16.6	1.9	A'	0.9794
600.5	16.65	0.229	A"	0.9794
574.1	17.42	2.64	A"	0.9794
573.2	17.44	0.434	A'	0.9794
568.8	17.58	1.46	A"	0.9794
552.8	18.09	0.675	A'	0.9794
537.8	18.59	9.22	A"	0.9794
534.9	18.7	0.571	A'	0.9794
519.2	19.26	0.463	A"	0.9794
517.9	19.31	0.363	A'	0.9794
508.3	19.67	0.635	A"	0.9794
496.6	20.14	0.0528	A'	0.9794
488.2	20.48	0.687	A'	0.9794
473.8	21.11	0.0005	A"	0.9794
467.5	21.39	0.107	A"	0.9794
454.9	21.98	0.0099	A'	0.9794
435.6	22.96	2.25	A'	0.9794
415.9	24.04	3.62	A'	0.9794
411.6	24.3	0.0176	A"	0.9794
394.8	25.33	1.61	A'	0.9794
390.5	25.61	0.994	A'	0.9794
375.8	26.61	0.0143	A"	0.9794
369	27.1	0.0016	A"	0.9794
355.1	28.16	1.07	A'	0.9794
339.6	29.45	0.304	A"	0.9794
320.2	31.23	0.375	A"	0.9794
289.5	34.54	0.173	A"	0.9794
284.3	35.17	0.506	A'	0.9794
270.8	36.93	0.827	A"	0.9794
266	37.6	0.734	A'	0.9794
246.3	40.61	1.47	A"	0.9794
232.8	42.96	0.272	A"	0.9794
198.8	50.3	1.31	A'	0.9794
187.4	53.36	0.0002	A"	0.9794
169.8	58.89	0.193	A"	0.9794
155.7	64.23	0.579	A"	0.9794
117.2	85.34	2.5	A"	0.9794
99.09	100.9	2.24	A"	0.9794
81.79	122.3	0.794	A"	0.9794
47.91	208.7	0.026	A"	0.9794
37.11	269.5	0.455	A"	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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