NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3110	3.215	1.27	A'	0.9597
3106	3.22	0.852	A'	0.9597
3105	3.221	1.7	A'	0.9597
3095	3.231	0.459	A'	0.9597
3095	3.231	0.837	A'	0.9597
3093	3.233	2.71	A'	0.9597
3093	3.233	1.68	A'	0.9597
3087	3.239	1.09	A'	0.9597
3084	3.243	1.58	A'	0.9597
3083	3.244	2.67	A'	0.9597
3083	3.244	0.151	A'	0.9597
3081	3.246	0.353	A'	0.9597
3080	3.247	2.09	A'	0.9597
3080	3.247	0.696	A'	0.9597
3078	3.249	0.528	A'	0.9597
3075	3.252	2.5	A'	0.9597
3075	3.252	0.617	A'	0.9597
3074	3.253	0.351	A'	0.9597
3073	3.254	0.199	A'	0.9597
3068	3.259	0.619	A'	0.9597
1597	6.26	276	A'	0.9691
1585	6.308	152	A'	0.9691
1579	6.334	180	A'	0.9691
1568	6.377	37.3	A'	0.9691
1558	6.417	97.6	A'	0.9691
1547	6.465	53.4	A'	0.9691
1543	6.48	153	A'	0.9691
1537	6.507	74.1	A'	0.9691
1528	6.545	104	A'	0.9691
1526	6.555	225	A'	0.9691
1513	6.61	11.2	A'	0.9691
1506	6.639	40.6	A'	0.9691
1493	6.699	85.9	A'	0.9691
1480	6.757	196	A'	0.9691
1469	6.807	93.7	A'	0.9691
1466	6.819	82.7	A'	0.9691
1445	6.921	1.39	A'	0.9691
1437	6.96	20.5	A'	0.9691
1429	6.996	14.6	A'	0.9691
1426	7.01	24.7	A'	0.9691
1421	7.036	4.39	A'	0.9691
1398	7.153	183	A'	0.9691
1379	7.251	89.2	A'	0.9691
1375	7.272	41.7	A'	0.9691
1366	7.321	495	A'	0.9691
1363	7.338	299	A'	0.9691
1357	7.37	189	A'	0.9691
1341	7.455	506	A'	0.9691
1331	7.516	172	A'	0.9691
1308	7.645	221	A'	0.9691
1292	7.741	184	A'	0.9691
1289	7.755	15.8	A'	0.9691
1280	7.81	32.3	A'	0.9691
1275	7.844	39.7	A'	0.9691
1273	7.858	77.1	A'	0.9691
1262	7.923	34.6	A'	0.9691
1252	7.985	13.3	A'	0.9691
1229	8.134	76.1	A'	0.9691
1227	8.15	86.8	A'	0.9691
1217	8.217	67.5	A'	0.9691
1205	8.3	181	A'	0.9691
1200	8.334	44	A'	0.9691
1189	8.411	16.2	A'	0.9691
1185	8.442	187	A'	0.9691
1181	8.469	83.3	A'	0.9691
1179	8.484	8.49	A'	0.9691
1167	8.572	12.3	A'	0.9691
1164	8.593	49.3	A'	0.9691
1132	8.832	101	A'	0.9691
1122	8.914	2.86	A'	0.9691
1114	8.976	4.83	A'	0.9691
1091	9.163	62.5	A'	0.9691
1038	9.635	9.32	A'	0.9794
1035	9.665	9.17	A'	0.9794
1007	9.931	0.0011	A"	0.9794
1004	9.958	0.0403	A"	0.9794
986.6	10.14	0.0028	A"	0.9794
982.2	10.18	0.006	A"	0.9794
974.9	10.26	5.18	A'	0.9794
972.6	10.28	5.28	A"	0.9794
969.1	10.32	4.14	A"	0.9794
966.6	10.35	0.315	A'	0.9794
935.6	10.69	22.4	A"	0.9794
923.6	10.83	56.5	A"	0.9794
922.8	10.84	4.26	A"	0.9794
908.8	11	19.9	A"	0.9794
907.4	11.02	0.769	A'	0.9794
901.8	11.09	12.1	A"	0.9794
897.2	11.15	0.0439	A'	0.9794
892.9	11.2	0.618	A"	0.9794
873.8	11.44	1.55	A"	0.9794
862.3	11.6	0.65	A"	0.9794
857.7	11.66	3.26	A"	0.9794
854.9	11.7	1.35	A'	0.9794
851.4	11.74	3.47	A"	0.9794
840.1	11.9	3.9	A'	0.9794
835.1	11.97	1.64	A'	0.9794
829.1	12.06	0.0245	A"	0.9794
807.8	12.38	11.3	A"	0.9794
791.7	12.63	1.37	A'	0.9794
770.9	12.97	2.56	A'	0.9794
767	13.04	0.294	A"	0.9794
757.8	13.2	10.7	A"	0.9794
756.5	13.22	62.5	A"	0.9794
754.5	13.25	4.68	A"	0.9794
754.3	13.26	13.2	A'	0.9794
741.6	13.48	1.13	A"	0.9794
732.2	13.66	3.78	A"	0.9794
730.9	13.68	8.02	A'	0.9794
721.4	13.86	10.6	A'	0.9794
712.4	14.04	0.283	A"	0.9794
669.5	14.94	3	A"	0.9794
654.1	15.29	2.12	A'	0.9794
636.6	15.71	8.44	A'	0.9794
616.9	16.21	0.285	A'	0.9794
616.8	16.21	0.546	A"	0.9794
613.7	16.29	6.71	A'	0.9794
608.3	16.44	3.44	A'	0.9794
577	17.33	11.5	A'	0.9794
549.5	18.2	0.034	A"	0.9794
543	18.42	0.927	A'	0.9794
515.7	19.39	8.01	A'	0.9794
514.2	19.45	0.118	A"	0.9794
508.9	19.65	0.904	A"	0.9794
506.1	19.76	1.2	A"	0.9794
491.3	20.36	4.59	A'	0.9794
485.2	20.61	20.1	A'	0.9794
453.3	22.06	1.34	A"	0.9794
444.1	22.52	0.804	A'	0.9794
436	22.93	0.507	A"	0.9794
435.2	22.98	29.6	A"	0.9794
421.7	23.71	0.422	A"	0.9794
407.8	24.52	4.75	A"	0.9794
402.9	24.82	9.36	A'	0.9794
388.4	25.75	0.0871	A"	0.9794
378.4	26.43	13.2	A'	0.9794
344.1	29.06	0.0004	A"	0.9794
322.5	31.01	0.197	A'	0.9794
307.5	32.52	0.888	A"	0.9794
287.8	34.74	0.416	A"	0.9794
275.4	36.31	7.48	A'	0.9794
263.2	37.99	0.237	A"	0.9794
253.8	39.4	1.18	A'	0.9794
231.2	43.25	0.111	A"	0.9794
191.7	52.16	2.13	A'	0.9794
191.3	52.29	0	A"	0.9794
164.7	60.72	0.394	A"	0.9794
143.1	69.89	0.629	A"	0.9794
121.3	82.45	0.191	A'	0.9794
113.5	88.1	0.312	A"	0.9794
94.12	106.2	0.404	A"	0.9794
62.96	158.8	1.46	A"	0.9794
50.82	196.8	0.223	A"	0.9794
47.43	210.9	0.159	A'	0.9794
32.01	312.4	1.04	A"	0.9794
17.9	558.7	0.0207	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