NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1867	5.356	0.7286	A	0.9097
1850	5.405	2.123	A	0.9097
1755	5.699	2.605	A	0.9097
1740	5.748	2.077	A	0.9097
1665	6.004	1.767	A	0.9097
1579	6.332	9.941	A	0.9523
1561	6.404	2.679	A	0.9523
1470	6.804	0.4633	A	0.9523
1457	6.861	11.84	A	0.9523
1455	6.872	1.962	A	0.9523
1442	6.936	13.59	A	0.9523
1431	6.989	27.37	A	0.9523
1410	7.093	0.6185	A	0.9523
1396	7.165	1.726	A	0.9523
1384	7.228	89.43	A	0.9523
1346	7.432	2.519	A	0.9523
1335	7.493	16.48	A	0.9523
1332	7.508	1.567	A	0.9523
1320	7.576	0.226	A	0.9523
1296	7.715	35.79	A	0.9523
1280	7.811	0.3251	A	0.9523
1221	8.19	2.708	A	0.9523
1206	8.289	27.5	A	0.9523
1177	8.494	3.267	A	0.9523
1170	8.55	3.053	A	0.9523
1132	8.836	3.594	A	0.9523
1118	8.941	6.834	A	0.9523
1080	9.26	52.37	A	0.9523
1071	9.334	3.359	A	0.9523
1062	9.415	8.595	A	0.9523
1045	9.565	0.3768	A	0.9563
993.9	10.06	2.187	A	0.9563
985.8	10.14	9.514	A	0.9563
974.7	10.26	16.35	A	0.9563
948.6	10.54	7.36	A	0.9563
944.7	10.59	10.87	A	0.9563
895	11.17	3.437	A	0.9563
889.3	11.24	20.46	A	0.9563
834.8	11.98	1.018	A	0.9563
788.8	12.68	5.56	A	0.9563
771.1	12.97	7.453	A	0.9563
754.7	13.25	0.023	A	0.9563
747	13.39	1.801	A	0.9563
726	13.77	0.0957	A	0.9563
718.3	13.92	0.0196	A	0.9563
712.1	14.04	2.345	A	0.9563
698.7	14.31	0.1414	A	0.9563
691.7	14.46	15.08	A	0.9563
672.8	14.86	0.4604	A	0.9563
664.3	15.05	3.944	A	0.9563
639.6	15.63	0.1523	A	0.9563
636.4	15.71	1.674	A	0.9563
623.9	16.03	1.083	A	0.9563
618.3	16.17	1.998	A	0.9563
600.3	16.66	18.12	A	0.9563
596.6	16.76	8.743	A	0.9563
562.8	17.77	10.17	A	0.9563
548.6	18.23	7.482	A	0.9563
537.4	18.61	0.2724	A	0.9563
530.7	18.84	10.92	A	0.9563
520.2	19.22	98.25	A	0.9563
516	19.38	15.48	A	0.9563
512.5	19.51	24.4	A	0.9563
510.8	19.58	9.836	A	0.9563
495.8	20.17	9.774	A	0.9563
489	20.45	23.35	A	0.9563
481.9	20.75	0.1093	A	0.9563
479.4	20.86	0.5081	A	0.9563
471.9	21.19	2.734	A	0.9563
461.5	21.67	0.4155	A	0.9563
453	22.07	2.454	A	0.9563
447.5	22.35	4.268	A	0.9563
443.8	22.53	0.3259	A	0.9563
433.4	23.07	51.76	A	0.9563
418	23.92	0.2584	A	0.9563
386.9	25.84	9.398	A	0.9563
383.5	26.07	0.024	A	0.9563
377.6	26.48	1.215	A	0.9563
365.1	27.39	0.5783	A	0.9563
347.7	28.76	0.5544	A	0.9563
340.1	29.4	0.7296	A	0.9563
337.1	29.67	0.2167	A	0.9563
331.3	30.18	1.369	A	0.9563
290.9	34.38	0.1213	A	0.9563
269	37.17	0.7152	A	0.9563
245.9	40.67	0.0317	A	0.9563
236.9	42.2	0.0593	A	0.9563
236.6	42.27	0.2758	A	0.9563
208	48.07	0.3582	A	0.9563
198.2	50.44	0.1199	A	0.9563
170.2	58.75	0.1485	A	0.9563
132.2	75.62	0.0371	A	0.9563
132.1	75.68	0.0185	A	0.9563
84.66	118.1	0.0069	A	0.9563
72.86	137.3	0.0016	A	0.9563
51.38	194.6	0.0758	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS