NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1895	5.276	0.0096	A₁	0.9097
1882	5.312	1.363	B₂	0.9097
1831	5.462	0.6311	A₁	0.9097
1712	5.841	4.967	A₁	0.9097
1709	5.853	25.7	B₂	0.9097
1589	6.293	4.34	A₁	0.9691
1483	6.743	17.15	B₂	0.9691
1472	6.792	31.88	B₂	0.9691
1462	6.842	91.88	A₁	0.9691
1413	7.075	100.9	B₂	0.9691
1403	7.125	28.98	A₁	0.9691
1355	7.379	48.88	B₂	0.9691
1339	7.467	2.288	A₁	0.9691
1282	7.802	33.74	A₁	0.9691
1282	7.802	4.701	B₂	0.9691
1197	8.355	30.53	A₁	0.9691
1192	8.388	29.57	B₂	0.9691
1178	8.486	0.9561	A₁	0.9691
1149	8.705	47.17	B₂	0.9691
1091	9.169	8.219	A₁	0.9691
1051	9.518	17.87	A₁	0.9794
1024	9.761	36.8	B₂	0.9794
973.4	10.27	5.712	B₂	0.9794
946.1	10.57	2.73	A₁	0.9794
882.6	11.33	8.838	A₁	0.9794
818.1	12.22	19.08	B₂	0.9794
772.1	12.95	7.556	B₂	0.9794
734.8	13.61	0	A₂	0.9794
694.3	14.4	0.9533	B₁	0.9794
690	14.49	0	A₂	0.9794
679.6	14.71	31.33	B₂	0.9794
618.1	16.18	0.8964	B₁	0.9794
594.9	16.81	0	A₂	0.9794
588.2	17	1.687	A₁	0.9794
561.1	17.82	23.79	B₂	0.9794
549.1	18.21	2.829	A₁	0.9794
503	19.88	0.9302	B₁	0.9794
486.2	20.57	54.94	B₂	0.9794
482.3	20.74	16.9	A₁	0.9794
464.9	21.51	17.47	A₁	0.9794
450.6	22.19	66.17	B₂	0.9794
444.7	22.49	141.3	A₁	0.9794
440.6	22.7	0	A₂	0.9794
436.6	22.91	0	A₂	0.9794
419.8	23.82	68.1	B₂	0.9794
403.8	24.77	0	A₂	0.9794
403.7	24.77	0.0451	B₁	0.9794
372.7	26.83	0	A₂	0.9794
362.9	27.56	1.946	B₂	0.9794
362.8	27.56	0.2622	A₁	0.9794
358.1	27.92	1.361	B₁	0.9794
304.4	32.85	0	A₂	0.9794
273.9	36.5	0	A₂	0.9794
268.8	37.21	2.316	B₁	0.9794
243	41.16	283	B₂	0.9794
212.8	47	9.5	B₁	0.9794
174.2	57.4	0.3158	A₁	0.9794
129.9	76.98	0.0351	B₁	0.9794
113.3	88.27	0	A₂	0.9794
36.08	277.1	0.9808	B₁	0.9794

Vibrations

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