NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3123	3.202	46.32	A₁	0.9597
3113	3.212	22.12	B₂	0.9597
3104	3.221	0.8369	A₁	0.9597
3104	3.221	71.34	B₂	0.9597
3097	3.229	0.1569	B₂	0.9597
3097	3.229	27.79	A₁	0.9597
3087	3.24	19.05	A₁	0.9597
3086	3.24	0.0979	B₂	0.9597
1579	6.333	54.59	A₁	0.9691
1491	6.706	35	B₂	0.9691
1479	6.759	94.47	A₁	0.9691
1456	6.866	38.62	A₁	0.9691
1447	6.911	56.83	B₂	0.9691
1394	7.175	0.0001	A₁	0.9691
1388	7.204	0.0148	B₂	0.9691
1383	7.229	269.2	B₂	0.9691
1375	7.273	22.19	A₁	0.9691
1327	7.536	17.94	B₂	0.9691
1307	7.651	0.0896	A₁	0.9691
1247	8.022	78.21	A₁	0.9691
1208	8.275	34.81	B₂	0.9691
1198	8.347	1.414	A₁	0.9691
1182	8.461	0.2722	B₂	0.9691
1157	8.641	0.0495	B₂	0.9691
1083	9.231	21.94	B₂	0.9794
1079	9.27	1.786	A₁	0.9691
1048	9.538	1.924	A₁	0.9794
1010	9.898	0.8599	B₁	0.9794
1010	9.905	0	A₂	0.9794
1006	9.94	79.81	A₁	0.9794
973.6	10.27	74.46	B₂	0.9794
964.8	10.36	0.78	B₁	0.9794
954.8	10.47	0	A₂	0.9794
921.5	10.85	0	A₂	0.9794
849.3	11.77	79.99	B₁	0.9794
840.4	11.9	1.931	B₂	0.9794
783.2	12.77	0	A₂	0.9794
772.6	12.94	4.813	A₁	0.9794
771.9	12.96	15.9	B₁	0.9794
714.3	14	26.31	B₁	0.9794
663.8	15.07	0.0013	B₂	0.9794
653.9	15.29	0.1478	A₁	0.9794
597.5	16.74	0	A₂	0.9794
529.1	18.9	0.052	A₁	0.9794
482.7	20.72	0.0764	B₁	0.9794
467.8	21.38	0.5778	B₂	0.9794
440.8	22.69	3.514	B₂	0.9794
431.5	23.18	0	A₂	0.9794
403.8	24.77	1.464	A₁	0.9794
396.9	25.2	0.9747	B₁	0.9794
309.6	32.3	0	A₂	0.9794
190	52.63	17.13	B₁	0.9794
185.7	53.85	0	A₂	0.9794
155.7	64.22	3.371	B₁	0.9794

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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