NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3103	3.223	4.247	A₁	0.9597
3103	3.223	41.38	B₂	0.9597
3096	3.23	29.79	A₁	0.9597
3096	3.23	3.308	A₁	0.9597
3096	3.23	5.26	B₂	0.9597
3090	3.236	2.654	A₁	0.9597
3090	3.236	0	B₂	0.9597
3087	3.239	4.624	B₂	0.9597
2951	3.388	12.19	B₁	0.9597
2920	3.424	55.45	A₁	0.9597
1606	6.226	0.6372	A₁	0.9691
1574	6.353	12.49	B₂	0.9691
1519	6.584	98.66	A₁	0.9691
1479	6.763	18.15	B₂	0.9691
1463	6.836	1.416	A₁	0.9691
1443	6.93	34.44	A₁	0.9691
1432	6.982	123.8	B₂	0.9691
1429	6.999	67.55	B₂	0.9691
1412	7.085	3.69	A₁	0.9691
1387	7.208	19.7	A₁	0.9691
1387	7.21	2.258	B₂	0.9691
1370	7.297	0.2624	B₂	0.9691
1370	7.298	54.11	A₁	0.9691
1321	7.57	0.3967	A₁	0.9691
1269	7.882	1.052	B₂	0.9691
1227	8.152	108.3	A₁	0.9691
1212	8.248	101.5	B₂	0.9691
1198	8.348	0.053	A₁	0.9691
1186	8.433	29.98	B₂	0.9691
1156	8.648	11.32	B₂	0.9691
1147	8.716	0.6826	A₁	0.9691
1136	8.802	0	A₂	0.9691
1110	9.006	18.54	A₁	0.9691
1030	9.706	2.605	B₂	0.9794
1019	9.815	1.074	A₁	0.9794
1010	9.901	4.228	B₂	0.9794
1006	9.937	0	A₂	0.9794
1006	9.94	2.717	B₁	0.9794
982.4	10.18	0	A₂	0.9794
975.6	10.25	171.9	B₂	0.9794
970.6	10.3	23.17	A₁	0.9794
957.9	10.44	0.5118	B₁	0.9794
929.8	10.75	0	A₂	0.9794
908.3	11.01	28.34	B₁	0.9794
836.7	11.95	39.03	B₁	0.9794
799.8	12.5	0.0025	A₁	0.9794
794.5	12.59	0	A₂	0.9794
768.1	13.02	37.51	B₁	0.9794
760.7	13.14	0	A₂	0.9794
749	13.35	4.476	B₂	0.9794
673.4	14.85	0.1295	B₂	0.9794
658.5	15.19	13.4	B₁	0.9794
637.1	15.7	2.195	A₁	0.9794
570.5	17.53	0.7224	A₁	0.9794
565.7	17.68	0	A₂	0.9794
523.2	19.11	0.1382	B₂	0.9794
511.7	19.54	1.02	B₂	0.9794
462.5	21.62	0.1351	B₁	0.9794
462.1	21.64	1.712	B₂	0.9794
452.6	22.1	0	A₂	0.9794
427.2	23.41	0.2089	A₁	0.9794
399.7	25.02	0.6078	B₁	0.9794
398.2	25.11	0	A₂	0.9794
329.7	30.33	1.494	A₁	0.9794
258.4	38.7	0	A₂	0.9794
232.8	42.96	3.56	B₁	0.9794
192.2	52.04	12.72	B₁	0.9794
161.6	61.89	0	A₂	0.9794
92.13	108.5	4.689	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