NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1916	5.22	0	A_G	0.9097
1901	5.261	7.064	B_U	0.9097
1763	5.672	18.2	B_U	0.9097
1761	5.679	0	A_G	0.9097
1701	5.878	0	A_G	0.9523
1686	5.932	31.85	B_U	0.9523
1471	6.798	0	A_G	0.9523
1465	6.824	83.75	B_U	0.9523
1416	7.06	0	A_G	0.9523
1388	7.206	7.976	B_U	0.9523
1340	7.461	0	A_G	0.9523
1247	8.02	5.156	B_U	0.9523
1200	8.331	106.4	B_U	0.9523
1178	8.492	0	A_G	0.9523
1110	9.005	0	A_G	0.9523
972.3	10.28	0	A_G	0.9563
964.8	10.36	71.13	B_U	0.9563
873.9	11.44	40.05	B_U	0.9563
800	12.5	0	A_G	0.9563
744.2	13.44	64.53	B_U	0.9563
720.1	13.89	0	B_G	0.9563
680.8	14.69	0.4842	A_U	0.9563
630.6	15.86	0	A_G	0.9563
607.6	16.46	0	B_G	0.9563
606	16.5	67.73	B_U	0.9563
593.9	16.84	0	A_G	0.9563
544.6	18.36	84.04	B_U	0.9563
534	18.73	0.1277	A_U	0.9563
533.3	18.75	0	A_G	0.9563
517.7	19.32	39.04	B_U	0.9563
500.3	19.99	0	B_G	0.9563
494.6	20.22	0	A_G	0.9563
475.7	21.02	0.0387	A_U	0.9563
458.2	21.82	23.47	B_U	0.9563
441.3	22.66	0	B_G	0.9563
426.9	23.42	0	A_G	0.9563
412.2	24.26	229.2	B_U	0.9563
381.7	26.2	0	A_G	0.9563
372.6	26.84	0.0448	A_U	0.9563
363.6	27.5	0	B_G	0.9563
334.2	29.93	0.1089	A_U	0.9563
292	34.25	0.3226	A_U	0.9563
272	36.76	0	A_G	0.9563
215.4	46.42	0	B_G	0.9563
173.7	57.58	0	B_G	0.9563
161.8	61.8	0.1188	B_U	0.9563
112.9	88.57	0.0886	A_U	0.9563
58.97	169.6	0.0602	A_U	0.9563

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