NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3108	3.217	36.1	A'	0.9595
3105	3.221	30.6	A'	0.9595
3094	3.233	14.6	A'	0.9595
3084	3.242	7.62	A'	0.9595
3083	3.243	26.6	A'	0.9595
3083	3.243	102	A'	0.9595
3081	3.246	11.2	A'	0.9595
3073	3.254	56.6	A'	0.9595
3073	3.254	13.7	A'	0.9595
3069	3.259	39.1	A'	0.9595
3068	3.259	24.1	A'	0.9595
3059	3.269	0.44	A'	0.9595
3054	3.275	4.47	A'	0.9595
3053	3.276	0.475	A'	0.9595
3050	3.279	0.965	A'	0.9595
3049	3.28	20.8	A'	0.9595
3048	3.28	6.01	A'	0.9595
3047	3.282	22.5	A'	0.9595
3046	3.283	2.07	A'	0.9595
3044	3.285	0.0804	A'	0.9595
1614	6.198	4.89	A'	0.9523
1607	6.224	1.33	A'	0.9523
1594	6.275	0.166	A'	0.9523
1586	6.305	0.184	A'	0.9523
1580	6.331	1.62	A'	0.9523
1573	6.357	4.23	A'	0.9523
1554	6.436	0.0355	A'	0.9523
1545	6.473	0.196	A'	0.9523
1543	6.479	0.101	A'	0.9523
1523	6.566	2.14	A'	0.9523
1513	6.609	0.405	A'	0.9523
1499	6.671	2.91	A'	0.9523
1488	6.722	28.6	A'	0.9523
1476	6.775	29.9	A'	0.9523
1464	6.829	0.718	A'	0.9523
1450	6.898	1.93	A'	0.9523
1439	6.949	13	A'	0.9523
1432	6.985	4.81	A'	0.9523
1423	7.027	11.9	A'	0.9523
1417	7.059	9.97	A'	0.9523
1392	7.186	0.771	A'	0.9523
1384	7.228	0.663	A'	0.9523
1376	7.27	0.107	A'	0.9523
1362	7.343	2.73	A'	0.9523
1358	7.362	0.0461	A'	0.9523
1341	7.458	3.58	A'	0.9523
1335	7.493	5.31	A'	0.9523
1324	7.551	1.47	A'	0.9523
1312	7.62	4.92	A'	0.9523
1306	7.656	0.312	A'	0.9523
1300	7.694	0.064	A'	0.9523
1294	7.728	0.667	A'	0.9523
1283	7.793	3.42	A'	0.9523
1279	7.818	3.84	A'	0.9523
1275	7.843	8.9	A'	0.9523
1254	7.974	0.687	A'	0.9523
1247	8.02	1.1	A'	0.9523
1239	8.073	0.826	A'	0.9523
1225	8.161	1.57	A'	0.9523
1213	8.247	0.601	A'	0.9523
1203	8.315	5.96	A'	0.9523
1198	8.35	4.44	A'	0.9523
1187	8.422	0.248	A'	0.9523
1181	8.47	1.73	A'	0.9523
1177	8.499	5.06	A'	0.9523
1167	8.572	0.125	A'	0.9523
1165	8.581	1.1	A'	0.9523
1141	8.762	4.2	A'	0.9523
1128	8.864	0.788	A'	0.9523
1118	8.945	2.19	A'	0.9523
1108	9.026	0.357	A'	0.9523
1056	9.474	2.58	A'	0.9563
1027	9.735	3.44	A'	0.9563
1009	9.906	1.43	A'	0.9563
993.7	10.06	1.78	A'	0.9563
987.2	10.13	0	A"	0.9563
986.8	10.13	0	A"	0.9563
979.7	10.21	0	A"	0.9563
978.4	10.22	3.62	A'	0.9563
958.1	10.44	5.54	A"	0.9563
952.7	10.5	4.89	A"	0.9563
951	10.52	1.13	A'	0.9563
935.8	10.69	3.47	A"	0.9563
914.9	10.93	1.06	A"	0.9563
913.8	10.94	0.216	A'	0.9563
910.9	10.98	91.4	A"	0.9563
894.9	11.17	3.06	A"	0.9563
891.7	11.21	0.969	A'	0.9563
890.8	11.23	0.864	A"	0.9563
874	11.44	13	A"	0.9563
870.5	11.49	20.3	A"	0.9563
860.2	11.63	0.004	A"	0.9563
853.9	11.71	3.9	A"	0.9563
850.8	11.75	1.91	A'	0.9563
842.6	11.87	0.0239	A"	0.9563
833.7	11.99	0.083	A"	0.9563
825.3	12.12	0.523	A'	0.9563
822.6	12.16	7.26	A"	0.9563
785.9	12.72	0.501	A'	0.9563
763.7	13.09	0.376	A'	0.9563
761.6	13.13	49.1	A"	0.9563
761.4	13.13	3.51	A"	0.9563
757.7	13.2	4.64	A"	0.9563
747.1	13.38	19.9	A"	0.9563
744.8	13.43	2.17	A"	0.9563
740	13.51	1.37	A'	0.9563
737.5	13.56	21.9	A"	0.9563
737.1	13.57	20.4	A"	0.9563
730.2	13.69	3.01	A'	0.9563
710.3	14.08	3	A"	0.9563
698.1	14.32	3.05	A'	0.9563
694.2	14.4	1.51	A"	0.9563
670.1	14.92	0.201	A'	0.9563
654.5	15.28	6.21	A"	0.9563
642.7	15.56	0.13	A'	0.9563
638.4	15.66	1.59	A'	0.9563
632.8	15.8	4.16	A'	0.9563
615.4	16.25	2.98	A'	0.9563
600.5	16.65	4.08	A'	0.9563
566.2	17.66	3.14	A'	0.9563
551.9	18.12	0.479	A"	0.9563
550.4	18.17	0.231	A'	0.9563
543.5	18.4	0.487	A"	0.9563
535	18.69	0.175	A"	0.9563
512.7	19.5	0.0278	A'	0.9563
490	20.41	0.102	A'	0.9563
471.7	21.2	11.8	A"	0.9563
468.3	21.36	0.0092	A"	0.9563
463.4	21.58	15.2	A"	0.9563
451.9	22.13	0.058	A"	0.9563
447.2	22.36	2.11	A"	0.9563
432.3	23.13	4.34	A'	0.9563
421.1	23.75	0.0007	A"	0.9563
411.2	24.32	1.43	A'	0.9563
394.1	25.38	0.449	A"	0.9563
356.4	28.06	1.13	A'	0.9563
340.9	29.33	0.0119	A"	0.9563
337.4	29.64	0.0001	A"	0.9563
323.6	30.9	0.595	A'	0.9563
298.4	33.52	0.311	A"	0.9563
283.7	35.25	0.167	A'	0.9563
245.3	40.77	0.0211	A"	0.9563
225.9	44.27	0.0049	A"	0.9563
211.2	47.34	0.201	A'	0.9563
201.5	49.64	0.0028	A"	0.9563
185	54.07	0.307	A'	0.9563
174.2	57.4	0.261	A"	0.9563
141	70.92	0.265	A'	0.9563
115.6	86.49	0.573	A"	0.9563
106.7	93.75	0.0118	A"	0.9563
71.96	139	0.127	A"	0.9563
64.69	154.6	0.063	A'	0.9563
58.42	171.2	0.0387	A"	0.9563
33.06	302.5	0.318	A"	0.9563
18.35	545	0.0176	A"	0.9563
14.9	671	0.0021	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