NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3092	3.234	37.5	A'	0.9595
3083	3.243	92.9	A'	0.9595
3080	3.247	42.5	A'	0.9595
3070	3.257	57.1	A'	0.9595
3069	3.259	36.3	A'	0.9595
3069	3.259	34.8	A'	0.9595
3061	3.267	8.24	A'	0.9595
3054	3.275	9.15	A'	0.9595
3052	3.276	4.42	A'	0.9595
3051	3.278	2.54	A'	0.9595
3050	3.279	58.7	A'	0.9595
3050	3.279	26.8	A'	0.9595
3049	3.28	4.49	A'	0.9595
3048	3.281	1.1	A'	0.9595
3047	3.282	1.32	A'	0.9595
3047	3.282	0.348	A'	0.9595
3046	3.284	2.41	A'	0.9595
3045	3.284	4.06	A'	0.9595
3044	3.285	0.849	A'	0.9595
3044	3.286	0.65	A'	0.9595
1613	6.2	4.79	A'	0.9523
1607	6.222	2.19	A'	0.9523
1598	6.256	1.96	A'	0.9523
1588	6.298	1.87	A'	0.9523
1580	6.329	0.975	A'	0.9523
1565	6.39	0.327	A'	0.9523
1548	6.459	0.729	A'	0.9523
1533	6.521	1.36	A'	0.9523
1522	6.572	0.112	A'	0.9523
1520	6.579	0.856	A'	0.9523
1504	6.65	0.0831	A'	0.9523
1501	6.664	2.2	A'	0.9523
1483	6.742	0.488	A'	0.9523
1476	6.774	5.77	A'	0.9523
1469	6.807	16.3	A'	0.9523
1449	6.9	13.8	A'	0.9523
1442	6.935	0.462	A'	0.9523
1426	7.012	0.757	A'	0.9523
1412	7.084	1.46	A'	0.9523
1402	7.132	0.649	A'	0.9523
1388	7.203	1.24	A'	0.9523
1385	7.221	0.287	A'	0.9523
1373	7.283	0.213	A'	0.9523
1371	7.293	0.475	A'	0.9523
1366	7.32	0.281	A'	0.9523
1351	7.4	0.158	A'	0.9523
1321	7.572	2.5	A'	0.9523
1317	7.595	10.7	A'	0.9523
1312	7.624	0.353	A'	0.9523
1304	7.668	4.06	A'	0.9523
1294	7.726	10.2	A'	0.9523
1289	7.758	1.34	A'	0.9523
1284	7.789	31.1	A'	0.9523
1277	7.83	1.27	A'	0.9523
1273	7.853	0.248	A'	0.9523
1256	7.963	0.403	A'	0.9523
1250	8.003	2.78	A'	0.9523
1243	8.042	0.0531	A'	0.9523
1219	8.202	1.46	A'	0.9523
1214	8.234	1.46	A'	0.9523
1203	8.313	1.05	A'	0.9523
1196	8.359	1.03	A'	0.9523
1188	8.415	0.808	A'	0.9523
1179	8.479	0.0854	A'	0.9523
1178	8.487	0.0547	A'	0.9523
1175	8.508	0.0446	A'	0.9523
1173	8.523	1.25	A'	0.9523
1165	8.583	0.0334	A'	0.9523
1143	8.746	1.32	A'	0.9523
1119	8.939	3.52	A'	0.9523
1109	9.014	2.02	A'	0.9523
1099	9.101	1.22	A'	0.9523
1039	9.624	2.56	A'	0.9563
988.8	10.11	2	A'	0.9563
987	10.13	0	A"	0.9563
984.8	10.15	0	A"	0.9563
979.1	10.21	1.43	A'	0.9563
973.7	10.27	0.0837	A"	0.9563
959.2	10.43	5.13	A"	0.9563
940.4	10.63	7.84	A"	0.9563
919.3	10.88	1.45	A'	0.9563
918.3	10.89	5.76	A"	0.9563
917.5	10.9	141	A"	0.9563
907.2	11.02	0.006	A"	0.9563
900.1	11.11	0.0942	A"	0.9563
888.9	11.25	0.823	A"	0.9563
880.2	11.36	1.84	A'	0.9563
874.6	11.43	18.4	A"	0.9563
868.2	11.52	0.803	A"	0.9563
867.6	11.53	5.17	A'	0.9563
866.1	11.55	0.355	A"	0.9563
845.7	11.83	0.0762	A"	0.9563
839	11.92	0.0375	A"	0.9563
835.3	11.97	0.241	A'	0.9563
830.8	12.04	0.0185	A"	0.9563
830.4	12.04	0.0118	A'	0.9563
815.2	12.27	3.18	A'	0.9563
807	12.39	28.7	A"	0.9563
794.5	12.59	11.2	A"	0.9563
772.1	12.95	3.97	A"	0.9563
771.5	12.96	2.23	A'	0.9563
756	13.23	0.001	A"	0.9563
752.6	13.29	0.0658	A'	0.9563
748.5	13.36	0.0005	A"	0.9563
742.5	13.47	28.6	A"	0.9563
738.1	13.55	0.895	A'	0.9563
736.9	13.57	0.933	A"	0.9563
734.6	13.61	35.2	A"	0.9563
725.1	13.79	6.06	A'	0.9563
719.8	13.89	0.175	A'	0.9563
717	13.95	0.924	A"	0.9563
704.2	14.2	2.27	A'	0.9563
687.2	14.55	1.55	A"	0.9563
657.7	15.21	1.28	A"	0.9563
641.5	15.59	0.214	A'	0.9563
641.4	15.59	2.52	A'	0.9563
636.3	15.72	0.081	A'	0.9563
620.4	16.12	4.52	A'	0.9563
586.6	17.05	5.94	A'	0.9563
546.5	18.3	2.19	A'	0.9563
545	18.35	4.69	A"	0.9563
530.4	18.85	0.112	A"	0.9563
524.6	19.06	0.0664	A"	0.9563
515.8	19.39	0.775	A'	0.9563
497.1	20.12	0.512	A'	0.9563
490.5	20.39	0.154	A'	0.9563
464.3	21.54	2.2	A"	0.9563
460.8	21.7	3.64	A"	0.9563
458	21.83	1.07	A"	0.9563
456.2	21.92	10.5	A"	0.9563
451.6	22.14	8.55	A"	0.9563
446	22.42	0.0856	A'	0.9563
442.2	22.62	0.651	A'	0.9563
419.8	23.82	2.71	A"	0.9563
383.4	26.08	0.082	A"	0.9563
374.4	26.71	1.07	A'	0.9563
367.9	27.18	0.0585	A"	0.9563
344.5	29.02	4.7	A'	0.9563
331.1	30.2	0.113	A"	0.9563
300.5	33.28	0.395	A"	0.9563
289.4	34.55	0.247	A'	0.9563
264	37.87	0.437	A"	0.9563
238.6	41.91	1.24	A"	0.9563
212.2	47.12	0.0282	A'	0.9563
193.6	51.64	0.187	A"	0.9563
188.7	52.98	0.442	A"	0.9563
173.2	57.73	0.0041	A'	0.9563
135.3	73.92	0.0024	A"	0.9563
129.2	77.39	0.321	A"	0.9563
123.3	81.1	0.209	A'	0.9563
85.83	116.5	0.241	A"	0.9563
77.09	129.7	0.0104	A"	0.9563
57.21	174.8	0.361	A'	0.9563
47.9	208.8	0.0014	A"	0.9563
34.32	291.4	0.0002	A"	0.9563
17.29	578.3	0.121	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