NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3113	3.212	21.01	A₁	0.9597
3094	3.232	2.409	B₂	0.9597
3074	3.253	15.59	A₁	0.9597
3073	3.254	57.84	B₂	0.9597
3060	3.268	30.54	A₁	0.9597
3059	3.269	6.769	B₂	0.9597
3051	3.278	0.455	A₁	0.9597
3050	3.278	0.0166	B₂	0.9597
1625	6.155	2.602	B₂	0.9691
1616	6.189	0.1181	A₁	0.9691
1600	6.25	0.03	A₁	0.9691
1513	6.609	11.22	A₁	0.9691
1484	6.738	11.75	B₂	0.9691
1459	6.856	17.49	B₂	0.9691
1428	7.003	37.35	A₁	0.9691
1418	7.052	0.1014	A₁	0.9691
1393	7.178	3.543	B₂	0.9691
1355	7.38	1.293	A₁	0.9691
1307	7.653	0.5305	B₂	0.9691
1242	8.051	0.6793	A₁	0.9691
1215	8.229	5.172	B₂	0.9691
1197	8.353	1.754	B₂	0.9691
1176	8.507	3.544	A₁	0.9691
1151	8.685	4.014	B₂	0.9691
1083	9.236	1.861	B₂	0.9691
1081	9.248	11.59	A₁	0.9691
1043	9.59	2.07	A₁	0.9794
1021	9.794	0.0035	B₂	0.9794
1009	9.907	2.36	A₁	0.9794
956.9	10.45	1.786	B₁	0.9794
946.9	10.56	0	A₂	0.9794
912.6	10.96	0	A₂	0.9794
909.8	10.99	2.473	B₁	0.9794
895.4	11.17	0	A₂	0.9794
861	11.61	3.36	B₂	0.9794
844.4	11.84	40.11	B₁	0.9794
801.1	12.48	0.5261	A₁	0.9794
779.8	12.82	34.28	B₁	0.9794
756.9	13.21	0	A₂	0.9794
733.2	13.64	35.21	B₁	0.9794
680.2	14.7	0.0067	B₂	0.9794
669.4	14.94	0	A₂	0.9794
657.6	15.21	0.3723	A₁	0.9794
609.4	16.41	0.1068	B₁	0.9794
570.5	17.53	0	A₂	0.9794
548.4	18.24	3.141	A₁	0.9794
507.9	19.69	1.511	B₂	0.9794
462.1	21.64	1.124	B₂	0.9794
456.9	21.89	0.0009	B₁	0.9794
414.5	24.12	1.563	A₁	0.9794
370.7	26.98	0	A₂	0.9794
229.7	43.54	3.123	B₁	0.9794
211.8	47.21	0	A₂	0.9794
163.8	61.04	3.615	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