NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3113	3.212	58.3	A'	0.9595
3105	3.221	12.1	A'	0.9595
3104	3.221	41.7	A'	0.9595
3093	3.233	0.028	A'	0.9595
3092	3.234	34	A'	0.9595
3083	3.244	0.375	A'	0.9595
3081	3.246	1.61	A'	0.9595
3080	3.247	41.6	A'	0.9595
3074	3.253	45.2	A'	0.9595
3072	3.255	49.3	A'	0.9595
3070	3.257	43.5	A'	0.9595
3069	3.259	36.4	A'	0.9595
3061	3.267	8.32	A'	0.9595
3059	3.269	0.473	A'	0.9595
3058	3.27	0.809	A'	0.9595
3051	3.278	3.26	A'	0.9595
3049	3.279	18.3	A'	0.9595
3047	3.282	2.05	A'	0.9595
3046	3.283	14.7	A'	0.9595
3044	3.285	1.13	A'	0.9595
1607	6.221	3.23	A'	0.9523
1601	6.248	0.162	A'	0.9523
1593	6.276	0.491	A'	0.9523
1583	6.319	0.618	A'	0.9523
1582	6.321	0.312	A'	0.9523
1578	6.338	0.33	A'	0.9523
1562	6.404	0.164	A'	0.9523
1549	6.455	0.0207	A'	0.9523
1544	6.479	0.0034	A'	0.9523
1533	6.524	1.56	A'	0.9523
1519	6.584	0.192	A'	0.9523
1503	6.654	11.2	A'	0.9523
1483	6.741	13.9	A'	0.9523
1482	6.748	17.1	A'	0.9523
1474	6.785	11.2	A'	0.9523
1451	6.894	10.4	A'	0.9523
1444	6.926	12.6	A'	0.9523
1437	6.958	21.7	A'	0.9523
1423	7.03	6.41	A'	0.9523
1416	7.063	21.8	A'	0.9523
1406	7.114	2.97	A'	0.9523
1394	7.175	2.5	A'	0.9523
1386	7.215	0.562	A'	0.9523
1368	7.312	0.922	A'	0.9523
1334	7.499	4.46	A'	0.9523
1324	7.555	1.64	A'	0.9523
1315	7.604	1.33	A'	0.9523
1308	7.643	0.805	A'	0.9523
1305	7.662	0	A'	0.9523
1302	7.681	0.0502	A'	0.9523
1297	7.712	2.76	A'	0.9523
1290	7.755	0.868	A'	0.9523
1286	7.773	3.4	A'	0.9523
1283	7.793	4.25	A'	0.9523
1250	8.003	4.08	A'	0.9523
1246	8.025	0.801	A'	0.9523
1237	8.081	4.34	A'	0.9523
1236	8.088	1.05	A'	0.9523
1230	8.131	0.874	A'	0.9523
1214	8.238	0.433	A'	0.9523
1211	8.258	0.625	A'	0.9523
1193	8.385	0.437	A'	0.9523
1186	8.433	0.495	A'	0.9523
1180	8.474	0.438	A'	0.9523
1178	8.49	0.581	A'	0.9523
1175	8.514	2.34	A'	0.9523
1155	8.66	3.89	A'	0.9523
1144	8.74	0.492	A'	0.9523
1128	8.864	1.01	A'	0.9523
1099	9.096	1.33	A'	0.9523
1097	9.117	0.06	A'	0.9523
1061	9.425	1.01	A'	0.9563
1053	9.493	3.37	A'	0.9563
1038	9.632	3.05	A'	0.9563
1015	9.848	3.08	A'	0.9563
1002	9.975	1.2	A'	0.9563
985	10.15	0.0002	A"	0.9563
982.2	10.18	0.0251	A"	0.9563
981	10.19	0.764	A'	0.9563
978.3	10.22	0	A"	0.9563
973.5	10.27	0.064	A"	0.9563
951.2	10.51	2.14	A'	0.9563
941.1	10.63	8.57	A"	0.9563
939.7	10.64	3.46	A"	0.9563
930.9	10.74	0.0075	A"	0.9563
913	10.95	16.7	A"	0.9563
910.2	10.99	69	A"	0.9563
886.1	11.29	0.191	A"	0.9563
876.9	11.4	2.56	A'	0.9563
873.9	11.44	1.21	A"	0.9563
867.4	11.53	0.997	A"	0.9563
862.8	11.59	0.005	A"	0.9563
854.1	11.71	0.0441	A"	0.9563
851.5	11.74	0.35	A"	0.9563
851.1	11.75	3.84	A'	0.9563
825.5	12.11	8.79	A"	0.9563
815.5	12.26	1.75	A'	0.9563
800.4	12.49	31.8	A"	0.9563
781.9	12.79	5.28	A'	0.9563
773.8	12.92	2.03	A"	0.9563
769.7	12.99	0.0336	A"	0.9563
766.2	13.05	0.0213	A'	0.9563
758.8	13.18	0.0268	A"	0.9563
754.5	13.25	1.68	A'	0.9563
754.2	13.26	88.4	A"	0.9563
745.3	13.42	0.542	A"	0.9563
742.9	13.46	33	A"	0.9563
714.8	13.99	0.0785	A"	0.9563
714.6	13.99	23.4	A"	0.9563
712.4	14.04	1.17	A'	0.9563
699.6	14.29	5.19	A'	0.9563
697.2	14.34	0.902	A'	0.9563
679.7	14.71	1.91	A"	0.9563
653.8	15.3	0.729	A"	0.9563
644.2	15.52	1.2	A'	0.9563
641.6	15.59	5.39	A'	0.9563
628.1	15.92	3.19	A'	0.9563
613.2	16.31	1.41	A'	0.9563
579	17.27	1.01	A'	0.9563
567.3	17.63	0.023	A'	0.9563
555	18.02	0.0767	A"	0.9563
547.6	18.26	1.15	A"	0.9563
544.3	18.37	5.96	A"	0.9563
526.9	18.98	1	A'	0.9563
526.9	18.98	0.0007	A"	0.9563
481.1	20.79	0.593	A'	0.9563
475.3	21.04	0.146	A'	0.9563
459.5	21.76	3.96	A"	0.9563
456.3	21.91	0.725	A"	0.9563
454.2	22.02	3.68	A"	0.9563
429.3	23.3	0.372	A'	0.9563
420.8	23.77	4.77	A"	0.9563
417.8	23.94	0.27	A"	0.9563
402.3	24.86	0.0455	A'	0.9563
398.8	25.08	0.559	A"	0.9563
392	25.51	7.43	A'	0.9563
358.9	27.86	0.0412	A"	0.9563
356.9	28.02	0.0647	A'	0.9563
332.7	30.06	0.422	A"	0.9563
277.3	36.06	0.009	A'	0.9563
272.9	36.64	0.188	A"	0.9563
262.3	38.12	0.048	A"	0.9563
253.4	39.46	0.178	A'	0.9563
230.7	43.36	1.2	A"	0.9563
181.5	55.1	0.102	A'	0.9563
175.8	56.87	0.635	A"	0.9563
159.4	62.75	0.731	A"	0.9563
138	72.45	0.007	A'	0.9563
119.2	83.91	0.501	A"	0.9563
87.32	114.5	0.0128	A"	0.9563
73.81	135.5	0.0808	A"	0.9563
65.23	153.3	0.125	A'	0.9563
56.43	177.2	0.0032	A"	0.9563
40.23	248.6	0.144	A"	0.9563
23.14	432.2	0.0901	A"	0.9563
15.72	636.2	0.016	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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