NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3146	3.179	20.5	A	0.9597
3145	3.18	0.12	A	0.9597
3145	3.18	49.4	B	0.9597
3141	3.183	2.29	A	0.9597
3131	3.193	3.37	B	0.9597
3120	3.205	50.2	A	0.9597
3120	3.205	120	B	0.9597
3116	3.209	0.562	A	0.9597
3105	3.221	1.23	B	0.9597
3104	3.222	3.87	A	0.9597
3103	3.223	36.3	B	0.9597
3102	3.224	21.6	A	0.9597
3101	3.225	4.91	B	0.9597
3100	3.226	7.39	A	0.9597
3099	3.227	48.3	B	0.9597
3098	3.228	0.627	A	0.9597
3092	3.234	2.08	B	0.9597
3092	3.234	6.93	A	0.9597
3087	3.24	2.31	B	0.9597
3086	3.24	18.3	A	0.9597
3085	3.241	1.53	A	0.9597
3085	3.241	50.2	B	0.9597
3082	3.245	4.1	B	0.9597
3082	3.245	20.4	A	0.9597
3075	3.252	3.92	B	0.9597
3075	3.252	0.0584	A	0.9597
3073	3.254	1.24	A	0.9597
3073	3.254	0.0293	B	0.9597
3069	3.258	0.506	B	0.9597
3069	3.258	0.0522	A	0.9597
1614	6.197	59.4	B	0.9691
1614	6.197	8.52	A	0.9691
1609	6.216	13.9	B	0.9691
1605	6.23	146	A	0.9691
1603	6.24	1.78	A	0.9691
1602	6.242	8.13	B	0.9691
1585	6.308	679	B	0.9691
1583	6.318	0.703	A	0.9691
1571	6.367	23.7	A	0.9691
1570	6.37	275	B	0.9691
1564	6.395	34.3	B	0.9691
1562	6.404	40.7	A	0.9691
1555	6.43	1.56e+3	B	0.9691
1545	6.471	84	A	0.9691
1531	6.532	17.2	A	0.9691
1529	6.539	721	B	0.9691
1510	6.621	16.1	A	0.9691
1507	6.634	24	B	0.9691
1503	6.654	112	A	0.9691
1495	6.689	50.1	B	0.9691
1487	6.724	1.95	A	0.9691
1486	6.73	9.15	B	0.9691
1473	6.787	38.9	B	0.9691
1454	6.878	103	A	0.9691
1451	6.89	30.6	B	0.9691
1450	6.895	114	A	0.9691
1449	6.901	64.7	A	0.9691
1446	6.918	2.46	B	0.9691
1439	6.95	8.67	A	0.9691
1439	6.951	675	B	0.9691
1433	6.979	310	B	0.9691
1429	6.999	2.5	A	0.9691
1418	7.053	10.5	B	0.9691
1410	7.091	41.3	A	0.9691
1402	7.131	24.4	A	0.9691
1400	7.144	136	B	0.9691
1356	7.377	86.1	B	0.9691
1345	7.437	23.6	A	0.9691
1343	7.445	24.1	B	0.9691
1341	7.457	3.26	A	0.9691
1335	7.49	306	B	0.9691
1331	7.514	4.7	A	0.9691
1327	7.538	346	B	0.9691
1322	7.562	530	A	0.9691
1319	7.58	11.3	B	0.9691
1317	7.593	25.3	A	0.9691
1315	7.603	6.73	B	0.9691
1310	7.631	18.1	A	0.9691
1302	7.678	6.06	B	0.9691
1297	7.712	137	B	0.9691
1295	7.722	1.88	A	0.9691
1292	7.743	24.6	A	0.9691
1283	7.795	121	B	0.9691
1276	7.837	25.5	A	0.9691
1258	7.949	1.19e+3	B	0.9691
1244	8.036	146	B	0.9691
1244	8.042	0.0547	A	0.9691
1237	8.081	81.4	A	0.9691
1235	8.094	1.2e+3	B	0.9691
1230	8.127	4.73	A	0.9691
1227	8.151	265	B	0.9691
1223	8.178	653	B	0.9691
1213	8.244	64.7	A	0.9691
1195	8.368	15.8	B	0.9691
1189	8.412	0.31	A	0.9691
1180	8.477	18.7	A	0.9691
1179	8.482	1.01e+3	B	0.9691
1176	8.501	16.4	B	0.9691
1175	8.512	23.3	A	0.9691
1171	8.542	23	B	0.9691
1169	8.553	0.115	A	0.9691
1134	8.818	14.7	B	0.9691
1134	8.822	0.703	A	0.9691
1120	8.933	16	A	0.9691
1119	8.933	3.29	B	0.9691
1115	8.97	357	B	0.9691
1109	9.017	4.96	A	0.9691
1105	9.048	197	B	0.9691
1076	9.293	1.55	A	0.9794
1074	9.315	64.6	B	0.9794
1070	9.344	0.106	A	0.9794
1067	9.373	0.991	B	0.9794
1066	9.378	37.6	A	0.9794
1063	9.403	0.179	B	0.9794
1061	9.429	8.19	A	0.9794
1055	9.479	64.9	B	0.9794
1035	9.663	1.42	B	0.9794
1003	9.974	0.0201	A	0.9794
998.9	10.01	25.5	A	0.9794
996.9	10.03	116	B	0.9794
994.2	10.06	2.22	A	0.9794
991.4	10.09	0.0732	A	0.9794
978.9	10.22	73.5	B	0.9794
976.8	10.24	0.257	B	0.9794
976.7	10.24	0.0044	A	0.9794
975.7	10.25	1.04	B	0.9794
975.3	10.25	0.0048	A	0.9794
968.9	10.32	0.0014	A	0.9794
968.8	10.32	0.17	B	0.9794
934.7	10.7	3.06	B	0.9794
934	10.71	0.183	A	0.9794
932.2	10.73	0.0719	B	0.9794
930.5	10.75	0.0097	A	0.9794
920.8	10.86	0.0016	A	0.9794
920.7	10.86	0.298	B	0.9794
865.9	11.55	31.1	B	0.9794
863.7	11.58	67.5	B	0.9794
861.1	11.61	0.0494	A	0.9794
857.7	11.66	315	B	0.9794
856.1	11.68	0.0999	A	0.9794
855.2	11.69	2.11	B	0.9794
854.4	11.7	0.376	A	0.9794
852.2	11.73	7.45	B	0.9794
851.2	11.75	5.95	A	0.9794
849.8	11.77	1.3	A	0.9794
846.4	11.82	6.74	B	0.9794
842	11.88	147	B	0.9794
835.8	11.96	1.08	A	0.9794
834.3	11.99	70.1	B	0.9794
821.2	12.18	1.59	B	0.9794
782.4	12.78	6.25	A	0.9794
773.3	12.93	0.0738	A	0.9794
768.5	13.01	0.798	B	0.9794
766	13.05	2.61	A	0.9794
763.1	13.1	39.7	B	0.9794
759.7	13.16	0.0054	A	0.9794
759.4	13.17	13.7	B	0.9794
756.9	13.21	103	B	0.9794
755.3	13.24	6.79	A	0.9794
754.9	13.25	156	B	0.9794
750.9	13.32	0.0001	A	0.9794
741.2	13.49	6.65	B	0.9794
726.4	13.77	6.53	A	0.9794
721.3	13.86	7.62	A	0.9794
716.5	13.96	0.298	A	0.9794
716.4	13.96	20.7	B	0.9794
715.2	13.98	13.4	B	0.9794
705.5	14.18	17.5	B	0.9794
704.5	14.19	0.0575	A	0.9794
701.9	14.25	98.5	B	0.9794
695	14.39	71.6	A	0.9794
689.7	14.5	17.9	B	0.9794
685.4	14.59	253	B	0.9794
677.8	14.75	51.9	B	0.9794
676.7	14.78	1.27	A	0.9794
658.1	15.2	2.74	A	0.9794
653.1	15.31	13.1	B	0.9794
649.4	15.4	0.148	A	0.9794
638.9	15.65	0.16	A	0.9794
624.6	16.01	12.9	A	0.9794
619.4	16.14	42	B	0.9794
617.1	16.2	0.171	A	0.9794
616.9	16.21	78.1	B	0.9794
603.8	16.56	1.21	A	0.9794
597.9	16.73	7.45	B	0.9794
578.2	17.3	0.17	B	0.9794
554.5	18.03	0.0142	A	0.9794
553.9	18.05	2.12	B	0.9794
549.4	18.2	0.869	B	0.9794
546.2	18.31	0.0473	A	0.9794
542	18.45	1.6	B	0.9794
530.2	18.86	0.148	A	0.9794
523.4	19.1	2.11	A	0.9794
523.1	19.12	2.81	B	0.9794
507.1	19.72	0.046	A	0.9794
481	20.79	3.29	B	0.9794
479.3	20.86	0.376	A	0.9794
473.3	21.13	0.85	B	0.9794
461.1	21.69	2.82	A	0.9794
449.4	22.25	7.71	B	0.9794
444.4	22.5	28	B	0.9794
435	22.99	0.372	A	0.9794
428.2	23.36	0.0091	A	0.9794
425.9	23.48	16.8	B	0.9794
423.4	23.62	18.2	B	0.9794
417	23.98	0.248	A	0.9794
407.4	24.55	2.77	B	0.9794
406	24.63	12.2	B	0.9794
405.7	24.65	3.34	A	0.9794
400.1	24.99	3.48	A	0.9794
397.7	25.14	7.02	B	0.9794
387.8	25.78	0.749	A	0.9794
359.5	27.81	2.46	B	0.9794
352	28.41	2.43	A	0.9794
331.3	30.19	0.684	B	0.9794
325.6	30.72	1.79	A	0.9794
285.1	35.07	2.34	A	0.9794
269.5	37.11	1.94	B	0.9794
267.5	37.39	0.756	B	0.9794
266.3	37.56	0.0308	A	0.9794
241.2	41.45	2.08	B	0.9794
221.4	45.17	0.157	A	0.9794
210.6	47.49	0.0522	A	0.9794
204.9	48.82	94.2	B	0.9794
198.1	50.49	0.613	B	0.9794
174.4	57.33	6.04	B	0.9794
158.1	63.27	1.85	A	0.9794
149.4	66.95	0.0175	A	0.9794
142.7	70.06	0.247	A	0.9794
133.8	74.75	0.0475	A	0.9794
130.9	76.42	90.7	B	0.9794
110.4	90.6	0.985	B	0.9794
106.4	93.94	1.74	B	0.9794
80.53	124.2	7.44	B	0.9794
79.53	125.7	0.0056	A	0.9794
72.62	137.7	0.0065	A	0.9794
69.02	144.9	0.266	B	0.9794
60.42	165.5	0.004	A	0.9794
55.04	181.7	0.21	B	0.9794
38.75	258.1	2.56	B	0.9794
37.11	269.4	0.0087	A	0.9794
33.05	302.6	0.0113	A	0.9794
31.06	322	0.404	B	0.9794
10.91	916.2	0.0177	A	0.9794
7.683	1302	0.0002	A	0.9794
7.535	1327	0.0866	B	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