NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3100	3.225	13.2	A'	0.9597
3100	3.226	26.7	A'	0.9597
3089	3.238	20.8	A'	0.9597
3079	3.248	55.1	A'	0.9597
3077	3.25	42.3	A'	0.9597
3075	3.252	4.73	A'	0.9597
3075	3.252	1.98	A'	0.9597
3068	3.26	38.7	A'	0.9597
3067	3.261	30.4	A'	0.9597
3066	3.261	30.9	A'	0.9597
3060	3.268	6.04	A'	0.9597
3056	3.273	3.58	A'	0.9597
3055	3.273	30.8	A'	0.9597
3053	3.275	1.2	A'	0.9597
3051	3.278	2.89	A'	0.9597
3049	3.28	20.2	A'	0.9597
3049	3.28	5.53	A'	0.9597
3047	3.282	3.47	A'	0.9597
3045	3.284	6.32	A'	0.9597
3045	3.284	0.889	A'	0.9597
1634	6.121	1.31	A'	0.9691
1629	6.139	5.36	A'	0.9691
1625	6.152	0.555	A'	0.9691
1617	6.185	2.31	A'	0.9691
1610	6.21	6.59	A'	0.9691
1606	6.227	2.47	A'	0.9691
1590	6.289	1.94	A'	0.9691
1582	6.322	2.85	A'	0.9691
1559	6.416	1.85	A'	0.9691
1557	6.422	2.66	A'	0.9691
1537	6.506	2.02	A'	0.9691
1532	6.528	0.478	A'	0.9691
1496	6.683	12.8	A'	0.9691
1486	6.731	0.071	A'	0.9691
1473	6.79	6.85	A'	0.9691
1462	6.839	11.7	A'	0.9691
1449	6.903	2.12	A'	0.9691
1434	6.974	1.92	A'	0.9691
1426	7.015	0.58	A'	0.9691
1424	7.025	0.953	A'	0.9691
1419	7.048	0.0672	A'	0.9691
1397	7.158	0.207	A'	0.9691
1394	7.176	0.0006	A'	0.9691
1387	7.211	0.0353	A'	0.9691
1374	7.281	0.754	A'	0.9691
1359	7.36	19	A'	0.9691
1357	7.368	1.03	A'	0.9691
1331	7.515	2.3	A'	0.9691
1328	7.533	1.4	A'	0.9691
1314	7.61	0.147	A'	0.9691
1300	7.695	0.755	A'	0.9691
1287	7.771	2.62	A'	0.9691
1284	7.788	0.562	A'	0.9691
1276	7.834	0.769	A'	0.9691
1268	7.888	1.06	A'	0.9691
1258	7.951	8.88	A'	0.9691
1246	8.025	0.581	A'	0.9691
1237	8.084	9.93	A'	0.9691
1219	8.2	4.55	A'	0.9691
1209	8.274	8.13	A'	0.9691
1205	8.3	0.704	A'	0.9691
1195	8.368	2.41	A'	0.9691
1191	8.397	0.358	A'	0.9691
1172	8.531	0.973	A'	0.9691
1166	8.579	0.169	A'	0.9691
1163	8.599	3.07	A'	0.9691
1156	8.649	0.249	A'	0.9691
1148	8.71	1.65	A'	0.9691
1143	8.746	1.3	A'	0.9691
1129	8.861	2.18	A'	0.9691
1101	9.081	1.76	A'	0.9691
1084	9.225	0.457	A'	0.9794
1053	9.5	3.02	A'	0.9794
1020	9.805	2.31	A'	0.9794
998.9	10.01	0.287	A'	0.9794
983.7	10.17	1.78	A'	0.9794
969.3	10.32	0.0049	A"	0.9794
965.5	10.36	0.0005	A"	0.9794
954.6	10.48	0.0347	A"	0.9794
943	10.6	0.341	A"	0.9794
937.5	10.67	2.86	A"	0.9794
934.2	10.7	0.423	A"	0.9794
924.2	10.82	6.08	A"	0.9794
923	10.83	2.61	A'	0.9794
899.1	11.12	12.3	A"	0.9794
891.8	11.21	26.1	A"	0.9794
889.8	11.24	1.61	A'	0.9794
881.1	11.35	46.2	A"	0.9794
871.4	11.48	11.3	A'	0.9794
868.7	11.51	0.0001	A"	0.9794
863.8	11.58	30.5	A"	0.9794
860.5	11.62	3.18	A"	0.9794
846.6	11.81	1.91	A'	0.9794
840.7	11.89	2.18	A"	0.9794
834.3	11.99	0.0458	A"	0.9794
818.4	12.22	1.35	A'	0.9794
808.2	12.37	20.5	A"	0.9794
804.7	12.43	15.3	A"	0.9794
797.2	12.54	0.415	A"	0.9794
788.9	12.68	3.45	A'	0.9794
783.8	12.76	3.59	A'	0.9794
778.2	12.85	1.43	A"	0.9794
769.8	12.99	0	A"	0.9794
755.4	13.24	0.0166	A"	0.9794
748.2	13.36	0.446	A'	0.9794
745	13.42	33.6	A"	0.9794
743.5	13.45	1.76	A"	0.9794
739.9	13.52	20.2	A"	0.9794
728.6	13.72	1.03	A'	0.9794
707.8	14.13	6.83	A"	0.9794
707.4	14.14	5.79	A'	0.9794
697.7	14.33	12.7	A'	0.9794
675.9	14.8	4.74	A"	0.9794
656.1	15.24	3.55	A'	0.9794
630.9	15.85	0.97	A'	0.9794
622.2	16.07	6.6	A'	0.9794
614	16.29	0.132	A"	0.9794
581.9	17.19	1.04	A"	0.9794
574.9	17.39	0.492	A'	0.9794
553.7	18.06	11.1	A'	0.9794
549	18.22	2.97	A"	0.9794
537.8	18.59	2.9	A'	0.9794
533.4	18.75	0.0228	A"	0.9794
528.3	18.93	0.382	A"	0.9794
503.9	19.84	4.74	A'	0.9794
496.3	20.15	0.197	A'	0.9794
490.8	20.37	0.191	A'	0.9794
485.8	20.58	0.0167	A"	0.9794
470.5	21.25	7.82	A"	0.9794
462.3	21.63	3.6	A"	0.9794
450.2	22.21	5.55	A'	0.9794
441.4	22.65	2.46	A'	0.9794
422.3	23.68	0.724	A"	0.9794
417.7	23.94	1.15	A"	0.9794
398	25.13	0.296	A'	0.9794
387.6	25.8	0.252	A"	0.9794
345.6	28.94	0.111	A"	0.9794
344.1	29.06	1.16	A'	0.9794
321.1	31.14	1.03	A"	0.9794
309.5	32.31	2.91	A'	0.9794
283.5	35.27	1.36	A"	0.9794
257.6	38.82	0.464	A"	0.9794
225.4	44.37	0.0078	A'	0.9794
220.9	45.26	0.965	A"	0.9794
202.6	49.35	0.262	A"	0.9794
185.5	53.91	0.012	A"	0.9794
184.5	54.2	0.115	A'	0.9794
127.5	78.45	0.0634	A'	0.9794
127.4	78.5	0.363	A"	0.9794
105.6	94.69	0.45	A"	0.9794
93.13	107.4	0.073	A"	0.9794
66.15	151.2	0.184	A"	0.9794
59.01	169.5	0.124	A'	0.9794
50.37	198.5	0.0499	A"	0.9794
30.98	322.8	0.0145	A"	0.9794
16.19	617.7	0.045	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