NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3081	3.246	35.1	A	0.9597
3080	3.246	38.7	A	0.9597
3080	3.247	28.2	A	0.9597
3079	3.247	21.1	A	0.9597
3079	3.248	16.4	A	0.9597
3066	3.261	0.826	A	0.9597
3065	3.262	1.15	A	0.9597
3065	3.263	3.48	A	0.9597
3064	3.264	5.32	A	0.9597
3064	3.264	1.92	A	0.9597
3063	3.265	5.45	A	0.9597
3062	3.266	5.71	A	0.9597
3061	3.267	8.8	A	0.9597
3060	3.268	4.81	A	0.9597
3057	3.272	10.3	A	0.9597
2979	3.357	20.1	A	0.9597
2963	3.375	27.9	A	0.9597
2902	3.446	23.9	A	0.9597
2888	3.462	0.644	A	0.9597
2877	3.476	12	A	0.9597
2872	3.482	1.67	A	0.9597
1627	6.148	27.5	A	0.9691
1620	6.171	60.5	A	0.9691
1610	6.211	116	A	0.9691
1606	6.227	10.7	A	0.9691
1599	6.252	17.2	A	0.9691
1595	6.268	111	A	0.9691
1593	6.277	47	A	0.9691
1587	6.303	97.8	A	0.9691
1581	6.323	125	A	0.9691
1571	6.365	10.7	A	0.9691
1569	6.372	97.6	A	0.9691
1555	6.429	122	A	0.9691
1547	6.464	5.92	A	0.9691
1530	6.538	132	A	0.9691
1520	6.58	22.8	A	0.9691
1507	6.637	35.8	A	0.9691
1497	6.682	4.21	A	0.9691
1493	6.697	67	A	0.9691
1482	6.748	3.13	A	0.9691
1474	6.782	29.1	A	0.9691
1472	6.794	2.7	A	0.9691
1462	6.839	14.6	A	0.9691
1462	6.842	3.55	A	0.9691
1460	6.848	0.167	A	0.9691
1456	6.867	8.38	A	0.9691
1446	6.914	25.3	A	0.9691
1442	6.935	9.69	A	0.9691
1439	6.951	2.86	A	0.9691
1432	6.985	9.67	A	0.9691
1424	7.023	7.11	A	0.9691
1413	7.078	1.98	A	0.9691
1412	7.084	1.45	A	0.9691
1405	7.12	9.9	A	0.9691
1401	7.136	7.91	A	0.9691
1400	7.144	7.13	A	0.9691
1394	7.173	0.0618	A	0.9691
1392	7.185	4.76	A	0.9691
1386	7.217	2.7	A	0.9691
1384	7.224	1.11	A	0.9691
1381	7.239	8.96	A	0.9691
1381	7.244	95.3	A	0.9691
1373	7.285	9.91	A	0.9691
1369	7.307	0.578	A	0.9691
1360	7.353	4.27	A	0.9691
1356	7.374	31.4	A	0.9691
1355	7.38	56.7	A	0.9691
1344	7.438	45.5	A	0.9691
1337	7.48	0.859	A	0.9691
1332	7.507	190	A	0.9691
1325	7.549	171	A	0.9691
1313	7.616	96.9	A	0.9691
1311	7.629	35.7	A	0.9691
1300	7.69	1.93	A	0.9691
1290	7.751	4.79	A	0.9691
1284	7.785	67.8	A	0.9691
1277	7.83	97.1	A	0.9691
1275	7.842	16	A	0.9691
1267	7.891	7.71	A	0.9691
1262	7.923	23.5	A	0.9691
1259	7.942	25.8	A	0.9691
1241	8.057	36.9	A	0.9691
1221	8.192	2.27	A	0.9691
1213	8.246	1.3	A	0.9691
1204	8.306	2.29	A	0.9691
1198	8.351	0.519	A	0.9691
1191	8.394	2.99	A	0.9691
1188	8.42	5.16	A	0.9691
1182	8.461	11	A	0.9691
1176	8.501	57.4	A	0.9691
1168	8.56	34.2	A	0.9691
1161	8.614	55.8	A	0.9691
1159	8.625	13.3	A	0.9691
1153	8.669	4.07	A	0.9691
1151	8.686	20	A	0.9691
1143	8.748	0.85	A	0.9691
1123	8.905	4.64	A	0.9691
1112	8.993	5.26	A	0.9691
1104	9.062	5.95	A	0.9691
1100	9.093	6.28	A	0.9691
1094	9.14	5.37	A	0.9691
1078	9.28	0.253	A	0.9794
1037	9.64	3.39	A	0.9794
1025	9.76	4.57	A	0.9794
1014	9.864	4.33	A	0.9794
1004	9.957	6.43	A	0.9794
991.2	10.09	0.555	A	0.9794
989.8	10.1	6.76	A	0.9794
982.5	10.18	1.47	A	0.9794
970.7	10.3	0.105	A	0.9794
970	10.31	3.72	A	0.9794
968.5	10.33	0.0062	A	0.9794
965.8	10.35	0.0646	A	0.9794
963.8	10.38	0.203	A	0.9794
962.9	10.39	0.89	A	0.9794
941.5	10.62	0.32	A	0.9794
909.6	10.99	106	A	0.9794
901.9	11.09	36.7	A	0.9794
901.1	11.1	1.76	A	0.9794
889.9	11.24	1.64	A	0.9794
888	11.26	3.96	A	0.9794
881.3	11.35	0.347	A	0.9794
876.8	11.41	1.26	A	0.9794
849.2	11.78	0.731	A	0.9794
843.2	11.86	2.19	A	0.9794
831.1	12.03	1.68	A	0.9794
827.4	12.09	4.46	A	0.9794
825.6	12.11	1.92	A	0.9794
821.9	12.17	2.24	A	0.9794
818.9	12.21	0.623	A	0.9794
812	12.32	1.55	A	0.9794
811.6	12.32	1.68	A	0.9794
803.7	12.44	3.19	A	0.9794
798.1	12.53	0.321	A	0.9794
791.3	12.64	33.7	A	0.9794
770.7	12.97	2.82	A	0.9794
747.7	13.38	0.0679	A	0.9794
746.8	13.39	0.0944	A	0.9794
745.6	13.41	0.172	A	0.9794
744.1	13.44	0.377	A	0.9794
741.1	13.49	0.0183	A	0.9794
740.3	13.51	0.0062	A	0.9794
728.1	13.73	0.545	A	0.9794
727.1	13.75	2.87	A	0.9794
715	13.99	6.25	A	0.9794
699.6	14.29	5.48	A	0.9794
679.3	14.72	1.57	A	0.9794
676.8	14.77	1.65	A	0.9794
673.3	14.85	0.236	A	0.9794
647.1	15.45	4.18	A	0.9794
643.3	15.55	1.23	A	0.9794
641.9	15.58	4.38	A	0.9794
627.6	15.93	1.08	A	0.9794
624	16.03	0.495	A	0.9794
620	16.13	0.221	A	0.9794
617.8	16.19	0.193	A	0.9794
613.4	16.3	1.62	A	0.9794
610.4	16.38	0.896	A	0.9794
602.6	16.59	0.0605	A	0.9794
598.1	16.72	0.0701	A	0.9794
594.8	16.81	0.192	A	0.9794
590.6	16.93	0.509	A	0.9794
584.6	17.11	0.824	A	0.9794
581.9	17.19	1.09	A	0.9794
577.3	17.32	2.13	A	0.9794
570.9	17.52	4.94	A	0.9794
563.6	17.74	5.07	A	0.9794
562.2	17.79	0.174	A	0.9794
560.3	17.85	0.802	A	0.9794
558.2	17.92	0.239	A	0.9794
546.4	18.3	0.381	A	0.9794
527.5	18.96	0.214	A	0.9794
523.8	19.09	1.37	A	0.9794
522.1	19.15	1.02	A	0.9794
504.5	19.82	1.89	A	0.9794
494.8	20.21	4.24	A	0.9794
492.2	20.32	1.8	A	0.9794
485.2	20.61	0.766	A	0.9794
470.6	21.25	0.368	A	0.9794
463.6	21.57	0.598	A	0.9794
451.5	22.15	0.146	A	0.9794
448.2	22.31	1.2	A	0.9794
446.7	22.39	0.926	A	0.9794
421.2	23.74	0.765	A	0.9794
414.4	24.13	0.276	A	0.9794
391.3	25.55	0.32	A	0.9794
387.9	25.78	0.21	A	0.9794
384.1	26.04	0.21	A	0.9794
382.5	26.14	1.11	A	0.9794
378.8	26.4	0.636	A	0.9794
369.3	27.08	0.412	A	0.9794
362.2	27.61	0.26	A	0.9794
361.2	27.69	1.17	A	0.9794
344.4	29.03	0.391	A	0.9794
338.7	29.53	0.46	A	0.9794
329.7	30.33	0.892	A	0.9794
321.8	31.08	0.0796	A	0.9794
309.4	32.32	0.246	A	0.9794
283.1	35.33	0.329	A	0.9794
271.3	36.86	2.64	A	0.9794
263.9	37.9	3.67	A	0.9794
260.6	38.37	2.73	A	0.9794
247.1	40.46	1.9	A	0.9794
246.7	40.54	3.1	A	0.9794
235.2	42.52	3.26	A	0.9794
228.8	43.71	0.758	A	0.9794
225.2	44.41	1.68	A	0.9794
219.6	45.54	0.0129	A	0.9794
186.7	53.56	0.306	A	0.9794
172.4	57.99	0.583	A	0.9794
134.2	74.49	0.0203	A	0.9794
130.6	76.57	0.102	A	0.9794
128.6	77.77	0.0601	A	0.9794
122.9	81.38	0.569	A	0.9794
86.14	116.1	0.771	A	0.9794
70.27	142.3	0.043	A	0.9794
57.61	173.6	3.75	A	0.9794
36.41	274.7	0.0418	A	0.9794
34.72	288	0.214	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