NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1700	5.882	0	B₂	0.9691
1678	5.96	62.69	B₂	0.9691
1678	5.96	62.69	A₁	0.9691
1571	6.366	51.28	B₂	0.9691
1571	6.367	51.29	A₁	0.9691
1550	6.452	0	B₂	0.9691
1368	7.309	0	A₁	0.9691
1347	7.426	6.607	B₂	0.9691
1347	7.426	6.605	A₁	0.9691
1340	7.463	3.513	B₂	0.9691
1340	7.463	3.511	A₁	0.9691
1289	7.756	19.56	A₁	0.9691
1289	7.756	19.56	B₂	0.9691
1260	7.934	0	A₁	0.9691
1210	8.261	0	A₁	0.9691
1029	9.718	27	A₁	0.9794
1029	9.718	27.01	B₂	0.9794
1011	9.896	0	B₂	0.9794
1008	9.917	0.0001	A₁	0.9794
976.8	10.24	0	B₂	0.9794
968.2	10.33	34.16	A₁	0.9794
968.2	10.33	34.19	B₂	0.9794
911.1	10.98	267.1	A₁	0.9794
911	10.98	267	B₂	0.9794
768.8	13.01	41.65	B₂	0.9794
768.8	13.01	41.61	A₁	0.9794
700.9	14.27	0.8787	B₁	0.9794
658.7	15.18	0	B₁	0.9794
658.7	15.18	0	A₂	0.9794
641.7	15.58	0	A₁	0.9794
635.1	15.74	12.43	B₂	0.9794
635.1	15.74	12.46	A₁	0.9794
618.7	16.16	21.91	?A	0.9794
618.7	16.16	21.95	?A	0.9794
595.7	16.79	0.2017	B₁	0.9794
583.4	17.14	0	B₁	0.9794
583.4	17.14	0	A₂	0.9794
542.9	18.42	0	A₁	0.9794
526.4	19	0	A₂	0.9794
473.4	21.12	0	A₁	0.9794
465.3	21.49	13.78	A₁	0.9794
465.3	21.49	13.78	B₂	0.9794
458.4	21.81	0	B₂	0.9794
452.7	22.09	33.47	B₁	0.9794
397.2	25.18	0	A₂	0.9794
397.2	25.18	0	B₁	0.9794
376.8	26.54	0	B₂	0.9794
359.1	27.85	0	B₁	0.9794
359.1	27.85	0	A₂	0.9794
356.7	28.03	26.19	B₂	0.9794
356.7	28.03	26.18	A₁	0.9794
285.5	35.02	3.132	A₁	0.9794
285.5	35.02	3.127	B₂	0.9794
277.7	36.01	30.25	B₁	0.9794
229.8	43.51	0	A₂	0.9794
229.8	43.52	0	B₁	0.9794
166.9	59.93	0	A₂	0.9794
115.1	86.9	1.53	B₁	0.9794
67.17	148.9	0	?A	0.9794
67.17	148.9	0	?A	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