NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3067	3.26	46.7	A'	0.9597
3066	3.262	42.9	A'	0.9597
3066	3.262	73.8	A'	0.9597
3065	3.262	100	A'	0.9597
3065	3.263	63.9	A'	0.9597
3064	3.263	54.6	A'	0.9597
3056	3.272	39.9	A'	0.9597
3054	3.274	17.1	A'	0.9597
3050	3.279	2.11	A'	0.9597
3049	3.279	4.05	A'	0.9597
3049	3.28	6.08	A'	0.9597
3048	3.281	43.7	A'	0.9597
3047	3.282	3.72	A'	0.9597
3047	3.282	17.1	A'	0.9597
3046	3.283	16.3	A'	0.9597
3046	3.283	5.73	A'	0.9597
3045	3.284	6.74	A'	0.9597
3043	3.286	6.68	A'	0.9597
2873	3.48	1.3	A"	0.9597
2862	3.494	16.8	A'	0.9597
1627	6.146	18.5	A'	0.9691
1621	6.171	32.2	A'	0.9691
1608	6.221	2.02	A'	0.9691
1605	6.229	3.38	A'	0.9691
1601	6.247	23.9	A'	0.9691
1594	6.275	116	A'	0.9691
1587	6.3	0.733	A'	0.9691
1583	6.319	33.7	A'	0.9691
1577	6.339	6.39	A'	0.9691
1575	6.349	0.208	A'	0.9691
1558	6.419	40.4	A'	0.9691
1552	6.443	19.9	A'	0.9691
1549	6.457	13.8	A'	0.9691
1542	6.484	20.2	A'	0.9691
1528	6.544	1.95	A'	0.9691
1505	6.644	19.8	A'	0.9691
1503	6.654	16.9	A'	0.9691
1496	6.684	9.5	A'	0.9691
1492	6.701	30.1	A'	0.9691
1488	6.721	20.8	A'	0.9691
1485	6.736	21	A'	0.9691
1474	6.784	0.878	A'	0.9691
1467	6.819	4.26	A'	0.9691
1463	6.834	49.2	A'	0.9691
1458	6.86	37.2	A'	0.9691
1456	6.87	19.9	A'	0.9691
1442	6.935	13.1	A'	0.9691
1439	6.949	0.838	A'	0.9691
1436	6.964	7.92	A'	0.9691
1428	7.004	30.9	A'	0.9691
1420	7.04	65.3	A'	0.9691
1412	7.084	2.66	A'	0.9691
1408	7.102	5.23	A'	0.9691
1403	7.126	60.4	A'	0.9691
1399	7.146	4.1	A'	0.9691
1399	7.15	8.89	A'	0.9691
1393	7.181	1.2	A'	0.9691
1392	7.186	8.09	A'	0.9691
1388	7.205	7.92	A'	0.9691
1385	7.22	26.4	A'	0.9691
1381	7.243	3.5	A'	0.9691
1377	7.263	14.7	A'	0.9691
1374	7.281	12.2	A'	0.9691
1368	7.312	1.38	A'	0.9691
1363	7.339	3.61	A'	0.9691
1358	7.365	25.6	A'	0.9691
1356	7.374	1.48	A'	0.9691
1351	7.402	150	A'	0.9691
1348	7.418	7.1	A'	0.9691
1341	7.457	16.6	A'	0.9691
1334	7.496	44.5	A'	0.9691
1323	7.559	19	A'	0.9691
1317	7.592	159	A'	0.9691
1307	7.649	145	A'	0.9691
1304	7.669	16.6	A'	0.9691
1297	7.71	19.8	A'	0.9691
1290	7.754	31.6	A'	0.9691
1281	7.807	17.9	A'	0.9691
1281	7.809	3.56	A'	0.9691
1272	7.863	14.5	A'	0.9691
1271	7.866	7.28	A'	0.9691
1262	7.927	21.2	A'	0.9691
1255	7.965	2.51	A'	0.9691
1232	8.116	8.8	A'	0.9691
1217	8.218	6.69	A'	0.9691
1211	8.261	16	A'	0.9691
1204	8.307	4.98	A'	0.9691
1189	8.411	18.5	A'	0.9691
1188	8.414	73.5	A'	0.9691
1183	8.45	19.6	A'	0.9691
1180	8.478	1.83	A'	0.9691
1178	8.49	37.6	A'	0.9691
1165	8.585	93.1	A'	0.9691
1164	8.591	80.1	A'	0.9691
1149	8.702	16.2	A'	0.9691
1147	8.717	7.01	A'	0.9691
1143	8.745	4.6	A'	0.9691
1127	8.875	5.23	A'	0.9691
1121	8.921	16.4	A'	0.9691
1118	8.942	0.537	A"	0.9691
1117	8.953	3.2	A'	0.9691
1096	9.124	1.33	A'	0.9691
1080	9.256	18.9	A'	0.9691
1075	9.305	7.94	A'	0.9794
1047	9.552	95.4	A'	0.9794
1036	9.655	15.9	A'	0.9794
1014	9.859	0.654	A'	0.9794
1001	9.987	80.3	A'	0.9794
989.8	10.1	21.3	A'	0.9794
988.2	10.12	2.02	A'	0.9794
975.9	10.25	9.57	A'	0.9794
953.2	10.49	0.0727	A"	0.9794
952.2	10.5	0.0038	A"	0.9794
949.4	10.53	0.0028	A"	0.9794
946.6	10.56	0.0166	A"	0.9794
939.8	10.64	0.474	A"	0.9794
933.5	10.71	4.37	A'	0.9794
893.5	11.19	7.16	A'	0.9794
885.8	11.29	128	A"	0.9794
882.4	11.33	0.321	A"	0.9794
881.2	11.35	2.07	A'	0.9794
879.5	11.37	0.0525	A"	0.9794
870.1	11.49	19.3	A"	0.9794
866.1	11.55	17.8	A"	0.9794
856	11.68	8.01	A'	0.9794
853.9	11.71	27.5	A"	0.9794
840.9	11.89	0.476	A'	0.9794
836.8	11.95	1.12	A"	0.9794
834.2	11.99	3.35	A'	0.9794
827	12.09	0.313	A'	0.9794
815	12.27	3.23	A"	0.9794
804.3	12.43	0.919	A"	0.9794
800.9	12.49	2.74	A'	0.9794
800.7	12.49	9.04	A"	0.9794
797.1	12.54	0.774	A'	0.9794
786.5	12.72	12.4	A"	0.9794
783	12.77	0.0674	A"	0.9794
775.5	12.89	14.2	A"	0.9794
769.3	13	3.59	A'	0.9794
754.1	13.26	3.77	A'	0.9794
750.6	13.32	2.93	A'	0.9794
747.4	13.38	0.694	A"	0.9794
744.8	13.43	1.34	A"	0.9794
744.2	13.44	1.4	A"	0.9794
737.7	13.56	0.61	A"	0.9794
734.9	13.61	0.228	A"	0.9794
728.3	13.73	0.0947	A"	0.9794
717	13.95	0.362	A'	0.9794
713.9	14.01	4.88	A"	0.9794
711	14.06	1.18	A'	0.9794
700.8	14.27	1.36	A"	0.9794
699.4	14.3	0.108	A'	0.9794
698.5	14.32	0.0079	A"	0.9794
687.7	14.54	0.493	A"	0.9794
682	14.66	4.45	A'	0.9794
661.2	15.12	0.0001	A"	0.9794
646.1	15.48	0.0317	A'	0.9794
645.3	15.5	0.003	A"	0.9794
642	15.58	1.76	A'	0.9794
634.1	15.77	0.905	A'	0.9794
626	15.98	9.07	A'	0.9794
614.4	16.28	0.694	A'	0.9794
612.9	16.32	3.16	A'	0.9794
610.9	16.37	0	A"	0.9794
604.3	16.55	0.16	A"	0.9794
599.5	16.68	0.116	A"	0.9794
596.8	16.76	0.116	A"	0.9794
592.7	16.87	0.0098	A"	0.9794
588.7	16.99	12.8	A'	0.9794
585.1	17.09	6.07	A"	0.9794
583.5	17.14	8.34	A'	0.9794
581	17.21	1.5	A"	0.9794
575.5	17.38	0.223	A"	0.9794
574	17.42	0.732	A"	0.9794
561.6	17.8	4.84	A"	0.9794
559.7	17.87	2.92	A"	0.9794
557.6	17.94	0.625	A'	0.9794
551.6	18.13	2.99	A'	0.9794
548.6	18.23	0.0109	A"	0.9794
536.9	18.62	14.2	A'	0.9794
529.3	18.89	0.0007	A"	0.9794
528.2	18.93	2.15	A'	0.9794
521.1	19.19	1.4	A'	0.9794
512.5	19.51	0.0313	A"	0.9794
511.8	19.54	1.74	A'	0.9794
485.2	20.61	0.52	A'	0.9794
479.1	20.87	0.433	A'	0.9794
472.6	21.16	13	A'	0.9794
461.1	21.69	3.12	A'	0.9794
458	21.83	0.0495	A"	0.9794
452.3	22.11	0.0018	A"	0.9794
437.9	22.83	0.598	A'	0.9794
412	24.27	0.0419	A"	0.9794
410.9	24.34	12.9	A'	0.9794
401.9	24.88	0.0001	A"	0.9794
396	25.26	0.822	A'	0.9794
393.8	25.4	0.5	A"	0.9794
386.2	25.89	0.0301	A"	0.9794
375.6	26.62	0.0003	A"	0.9794
371.8	26.89	0.451	A"	0.9794
368.7	27.12	2.18	A'	0.9794
367.8	27.19	0.121	A"	0.9794
363.1	27.54	0.161	A"	0.9794
342.9	29.16	0.229	A"	0.9794
341.6	29.27	0.691	A'	0.9794
323.2	30.94	0.0121	A"	0.9794
321.9	31.06	20.3	A'	0.9794
308.2	32.45	0.108	A'	0.9794
295.9	33.79	0.0252	A"	0.9794
288.2	34.69	0.0457	A"	0.9794
271.6	36.82	6.58	A'	0.9794
269.8	37.06	0.29	A"	0.9794
249.2	40.13	0.692	A"	0.9794
242.4	41.25	0.58	A'	0.9794
235.4	42.49	1.76	A"	0.9794
231.6	43.18	4.41	A"	0.9794
229.8	43.52	0.492	A'	0.9794
220.8	45.29	0.168	A"	0.9794
215.2	46.47	26.1	A'	0.9794
199.2	50.2	0.0703	A"	0.9794
179.3	55.78	0.0045	A"	0.9794
163.9	61.02	2.15	A"	0.9794
137.3	72.84	0.881	A"	0.9794
133	75.21	0.161	A"	0.9794
117.4	85.2	0.0433	A"	0.9794
113.4	88.2	0.724	A"	0.9794
80.22	124.7	0.175	A"	0.9794
67.33	148.5	0.0896	A"	0.9794
53.82	185.8	1.75	A"	0.9794
36.37	274.9	0.0017	A"	0.9794
30.52	327.6	0.501	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