NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3108	3.217	8.58	A'	0.9597
3089	3.237	29.6	A'	0.9597
3084	3.242	11.2	A'	0.9597
3077	3.25	37.2	A'	0.9597
3075	3.252	53.6	A'	0.9597
3069	3.258	8.68	A'	0.9597
3069	3.259	12.1	A'	0.9597
3068	3.26	74.9	A'	0.9597
3067	3.261	26.6	A'	0.9597
3067	3.261	34.6	A'	0.9597
3060	3.268	6.4	A'	0.9597
3060	3.268	8.49	A'	0.9597
3051	3.278	3.45	A'	0.9597
3051	3.278	3.36	A'	0.9597
3050	3.279	2.43	A'	0.9597
3048	3.281	2.66	A'	0.9597
3048	3.281	8.14	A'	0.9597
3045	3.284	14.9	A'	0.9597
3045	3.285	7.45	A'	0.9597
3044	3.285	4.99	A'	0.9597
1632	6.126	3.95	A'	0.9691
1629	6.138	0.136	A'	0.9691
1623	6.16	1.01	A'	0.9691
1619	6.176	0.075	A'	0.9691
1614	6.196	0.362	A'	0.9691
1610	6.211	2.29	A'	0.9691
1601	6.246	1.01	A'	0.9691
1584	6.312	0.176	A'	0.9691
1562	6.403	0.427	A'	0.9691
1559	6.414	1.46	A'	0.9691
1541	6.49	2.14	A'	0.9691
1518	6.587	10	A'	0.9691
1499	6.673	24.6	A'	0.9691
1497	6.68	18.5	A'	0.9691
1472	6.793	10.2	A'	0.9691
1459	6.856	7.99	A'	0.9691
1444	6.926	9.52	A'	0.9691
1435	6.968	3.82	A'	0.9691
1430	6.991	0.644	A'	0.9691
1428	7.005	0.352	A'	0.9691
1420	7.041	2.41	A'	0.9691
1416	7.061	2.22	A'	0.9691
1393	7.179	0.441	A'	0.9691
1386	7.213	1.26	A'	0.9691
1370	7.298	2.39	A'	0.9691
1361	7.346	5.03	A'	0.9691
1342	7.452	2.71	A'	0.9691
1335	7.492	3.28	A'	0.9691
1329	7.522	5.53	A'	0.9691
1301	7.685	0.0068	A'	0.9691
1289	7.756	2.28	A'	0.9691
1288	7.764	0.231	A'	0.9691
1279	7.82	9.05	A'	0.9691
1278	7.823	0.0706	A'	0.9691
1255	7.97	0.244	A'	0.9691
1251	7.991	0.665	A'	0.9691
1239	8.074	1.95	A'	0.9691
1227	8.151	7.93	A'	0.9691
1220	8.194	4.94	A'	0.9691
1214	8.235	0.123	A'	0.9691
1203	8.31	1.5	A'	0.9691
1200	8.331	1.47	A'	0.9691
1185	8.438	0.0739	A'	0.9691
1177	8.497	4.28	A'	0.9691
1166	8.575	1.67	A'	0.9691
1161	8.611	1.49	A'	0.9691
1158	8.639	0.708	A'	0.9691
1149	8.701	1.31	A'	0.9691
1144	8.739	0.0534	A'	0.9691
1121	8.924	1.54	A'	0.9691
1100	9.088	0.693	A'	0.9691
1096	9.124	0.861	A'	0.9691
1052	9.506	3.54	A'	0.9794
1051	9.517	3.92	A'	0.9794
996.7	10.03	0.215	A'	0.9794
979.2	10.21	0.0473	A'	0.9794
965.3	10.36	0.0001	A"	0.9794
965	10.36	0.0037	A"	0.9794
959.2	10.42	0.001	A"	0.9794
958.9	10.43	6.75	A'	0.9794
954.2	10.48	0.0206	A"	0.9794
952	10.5	0.049	A"	0.9794
924.6	10.82	10.1	A"	0.9794
924.3	10.82	1.14	A"	0.9794
898.8	11.13	1.37	A"	0.9794
892.7	11.2	89.1	A"	0.9794
887.5	11.27	1.4	A"	0.9794
879.1	11.38	10.2	A'	0.9794
868.2	11.52	1.5	A'	0.9794
867	11.53	0.0057	A"	0.9794
862.9	11.59	0.0021	A"	0.9794
859.9	11.63	7.39	A"	0.9794
848.4	11.79	1.93	A"	0.9794
846.2	11.82	7.05	A'	0.9794
834.1	11.99	12.4	A"	0.9794
826.9	12.09	0.047	A'	0.9794
812.9	12.3	1.88	A"	0.9794
803.9	12.44	38	A"	0.9794
791.5	12.63	6.21	A"	0.9794
783.5	12.76	1.54	A'	0.9794
781.9	12.79	1.19	A"	0.9794
778.4	12.85	2.9	A"	0.9794
769.7	12.99	3.56	A'	0.9794
765.7	13.06	0.425	A"	0.9794
744.6	13.43	38.1	A"	0.9794
743.4	13.45	8.59	A"	0.9794
741.8	13.48	1.12	A'	0.9794
740	13.51	1.38	A"	0.9794
728.7	13.72	0.67	A'	0.9794
714.4	14	0.916	A'	0.9794
709.3	14.1	1.21	A'	0.9794
698.6	14.31	9.94	A"	0.9794
677.2	14.77	0.887	A"	0.9794
650.5	15.37	1.25	A'	0.9794
631.2	15.84	9.47	A'	0.9794
630	15.87	0.687	A"	0.9794
607.1	16.47	1.03	A'	0.9794
579	17.27	4.02	A'	0.9794
569.6	17.56	5.22	A'	0.9794
565.2	17.69	2.04	A"	0.9794
551.5	18.13	0.786	A"	0.9794
538.1	18.58	1.82	A"	0.9794
529.8	18.87	0.328	A"	0.9794
527.4	18.96	0.524	A'	0.9794
520.3	19.22	0.0492	A"	0.9794
515.1	19.42	0.29	A'	0.9794
500.3	19.99	4.36	A'	0.9794
484.8	20.63	0.0166	A'	0.9794
463	21.6	4.58	A"	0.9794
455.4	21.96	2.11	A'	0.9794
430.9	23.21	0.0785	A"	0.9794
427.8	23.37	5.57	A"	0.9794
426.6	23.44	2.38	A'	0.9794
413.6	24.18	0.752	A"	0.9794
398.7	25.08	1.53	A'	0.9794
394.3	25.36	0.16	A"	0.9794
349.7	28.59	0.302	A"	0.9794
337.1	29.67	3.21	A'	0.9794
325.6	30.71	1.7	A"	0.9794
302.3	33.08	0.146	A'	0.9794
282.2	35.44	1.14	A"	0.9794
259	38.61	0.0405	A'	0.9794
257.9	38.78	0.286	A"	0.9794
212.9	46.96	0.267	A"	0.9794
211.1	47.38	0.467	A"	0.9794
184.1	54.33	0.162	A'	0.9794
165.8	60.32	0.533	A"	0.9794
140.1	71.38	0.199	A"	0.9794
118.8	84.2	0.142	A'	0.9794
103.4	96.71	0.461	A"	0.9794
99.03	101	0.0013	A"	0.9794
66.11	151.3	0.19	A"	0.9794
54.64	183	0.0426	A'	0.9794
54.18	184.6	0.0354	A"	0.9794
26.26	380.8	0.0358	A"	0.9794
20.36	491.1	0.0593	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