NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1851	5.404	0	A_G	0.9097
1832	5.458	47.25	B_U	0.9097
1776	5.632	0	A_G	0.9097
1775	5.632	14.01	B_U	0.9097
1752	5.709	0	A_G	0.9097
1751	5.71	28.14	B_U	0.9097
1688	5.923	41.06	B_U	0.9523
1687	5.929	0	A_G	0.9523
1643	6.085	0	A_G	0.9097
1642	6.09	58.95	B_U	0.9097
1474	6.785	76.52	B_U	0.9523
1463	6.833	0	A_G	0.9523
1456	6.869	0	A_G	0.9523
1453	6.884	5.853	B_U	0.9523
1436	6.966	0	A_G	0.9523
1384	7.227	2.388	B_U	0.9523
1377	7.263	0	A_G	0.9523
1359	7.356	5.631	B_U	0.9523
1333	7.503	0	A_G	0.9523
1327	7.538	33.87	B_U	0.9523
1314	7.612	0	A_G	0.9523
1279	7.821	7.224	B_U	0.9523
1267	7.89	0	A_G	0.9523
1239	8.073	57.93	B_U	0.9523
1221	8.188	0	A_G	0.9523
1217	8.216	30.67	B_U	0.9523
1182	8.459	0	A_G	0.9523
1134	8.818	0	A_G	0.9523
1128	8.863	1.644	B_U	0.9523
1103	9.067	23.77	B_U	0.9523
1086	9.21	0	A_G	0.9523
1066	9.377	21.19	B_U	0.9523
1020	9.809	0	A_G	0.9563
1014	9.864	0	A_G	0.9563
1012	9.885	23.66	B_U	0.9563
951.3	10.51	98.87	B_U	0.9563
939.7	10.64	0	A_G	0.9563
907.7	11.02	65.28	B_U	0.9563
818.3	12.22	0	A_G	0.9563
769.4	13	0.0254	A_U	0.9563
767.5	13.03	0	B_G	0.9563
759.5	13.17	38.32	B_U	0.9563
716.7	13.95	0	A_G	0.9563
713.8	14.01	0	B_G	0.9563
687	14.56	0.0118	A_U	0.9563
663.4	15.07	0	B_G	0.9563
662.5	15.09	0.5334	A_U	0.9563
659.5	15.16	16.14	B_U	0.9563
631.5	15.84	0	A_G	0.9563
626.5	15.96	5.842	B_U	0.9563
618.5	16.17	0	A_G	0.9563
616.7	16.22	0	B_G	0.9563
568.4	17.59	183.1	B_U	0.9563
568.2	17.6	0	A_G	0.9563
542.2	18.44	0	A_G	0.9563
537.7	18.6	244.8	B_U	0.9563
537.3	18.61	0.0024	A_U	0.9563
520.4	19.22	0	B_G	0.9563
516.3	19.37	0.4878	A_U	0.9563
502.9	19.89	0	B_G	0.9563
496.2	20.15	0	A_G	0.9563
493.2	20.27	0.0016	A_U	0.9563
471.7	21.2	15.93	B_U	0.9563
442.7	22.59	0	B_G	0.9563
427.7	23.38	0	A_G	0.9563
424.7	23.54	277.6	B_U	0.9563
415.5	24.07	197.3	B_U	0.9563
412.3	24.25	0	A_G	0.9563
401.1	24.93	0	A_G	0.9563
398.8	25.07	398.1	B_U	0.9563
394.2	25.37	0.0505	A_U	0.9563
370.3	27	203.1	B_U	0.9563
355	28.17	0.1049	A_U	0.9563
354.9	28.18	0	B_G	0.9563
350.3	28.55	0	B_G	0.9563
349.6	28.6	0.0001	A_U	0.9563
349.2	28.64	38.12	B_U	0.9563
348.2	28.72	0	A_G	0.9563
338.7	29.52	0.0094	A_U	0.9563
320.9	31.16	0	B_G	0.9563
304.3	32.86	0	B_G	0.9563
271	36.9	0.0043	A_U	0.9563
267.7	37.36	0	A_G	0.9563
226.4	44.18	11.77	B_U	0.9563
199.9	50.02	0	B_G	0.9563
187.5	53.33	0.0484	A_U	0.9563
185.7	53.86	0	A_G	0.9563
155.6	64.29	0.1087	A_U	0.9563
121.6	82.26	0	B_G	0.9563
115.6	86.49	0.0728	A_U	0.9563
111.6	89.6	0	A_G	0.9563
111.2	89.91	0	B_G	0.9563
83.4	119.9	0	B_G	0.9563
43.46	230.1	0.2577	B_U	0.9563
38.54	259.4	0.0136	A_U	0.9563
28.79	347.4	0.0121	A_U	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