NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3073	3.254	4.476	A₁	0.9597
3073	3.255	78.12	B₂	0.9597
3066	3.261	62.29	A₁	0.9597
3064	3.264	15.45	B₂	0.9597
3053	3.275	15.37	A₁	0.9597
3053	3.275	5.107	B₂	0.9597
3048	3.281	6.163	A₁	0.9597
3046	3.283	0.8622	B₂	0.9597
3043	3.286	14.58	A₁	0.9597
3043	3.286	0.4285	B₂	0.9597
2913	3.433	13.95	B₁	0.9597
2893	3.456	18.41	A₁	0.9597
1631	6.13	4.141	A₁	0.9691
1609	6.213	0.0062	B₂	0.9691
1608	6.22	0.3755	A₁	0.9691
1605	6.232	8.072	B₂	0.9691
1584	6.314	1.289	A₁	0.9691
1527	6.547	4.831	B₂	0.9691
1507	6.637	0.763	B₂	0.9691
1490	6.71	7.356	A₁	0.9691
1458	6.857	0.1307	A₁	0.9691
1437	6.961	1.003	A₁	0.9691
1437	6.961	0.419	B₂	0.9691
1421	7.037	0.5956	A₁	0.9691
1400	7.145	5.947	B₂	0.9691
1386	7.214	0.1913	A₁	0.9691
1386	7.217	14.36	B₂	0.9691
1346	7.427	3.436	A₁	0.9691
1342	7.45	1.737	B₂	0.9691
1285	7.785	0.0644	B₂	0.9691
1272	7.861	3.294	A₁	0.9691
1239	8.072	6.246	A₁	0.9691
1229	8.14	1.28	B₂	0.9691
1216	8.224	1.052	B₂	0.9691
1207	8.285	3.053	A₁	0.9691
1205	8.297	0	A₂	0.9691
1183	8.454	0.5848	B₂	0.9691
1165	8.585	1.795	B₂	0.9691
1162	8.604	0.7375	A₁	0.9691
1149	8.7	0.8886	B₂	0.9691
1139	8.778	2.178	A₁	0.9691
1085	9.214	1.973	A₁	0.9691
1082	9.241	5.209	B₂	0.9691
1060	9.43	0.3078	A₁	0.9794
1017	9.837	0.0193	B₂	0.9794
961.5	10.4	2.577	B₁	0.9794
954.6	10.48	0.9469	B₁	0.9794
952.6	10.5	0	A₂	0.9794
944.5	10.59	0.0155	A₁	0.9794
944.3	10.59	0.0456	B₁	0.9794
939.7	10.64	0	A₂	0.9794
924.5	10.82	0.1968	B₂	0.9794
890.1	11.23	0	A₂	0.9794
884.3	11.31	9.749	B₁	0.9794
841	11.89	63.58	B₁	0.9794
820.4	12.19	0	A₂	0.9794
810.5	12.34	3.051	B₁	0.9794
796.4	12.56	1.885	A₁	0.9794
776.5	12.88	9.942	B₂	0.9794
769.5	13	33.12	B₁	0.9794
761	13.14	0	A₂	0.9794
749.7	13.34	0	A₂	0.9794
744.7	13.43	0.6155	B₂	0.9794
684.5	14.61	0.1207	A₁	0.9794
666.3	15.01	9.105	B₁	0.9794
631.4	15.84	1.542	A₁	0.9794
599.8	16.67	1.795	B₁	0.9794
588.7	16.99	0	A₂	0.9794
566.9	17.64	0.4496	B₂	0.9794
549.5	18.2	0.1618	A₁	0.9794
529	18.9	0	A₂	0.9794
514.6	19.43	0.8159	B₂	0.9794
508.3	19.67	2.875	B₁	0.9794
500.9	19.96	0.1932	A₁	0.9794
440.8	22.68	0.6808	B₁	0.9794
439.4	22.76	0	A₂	0.9794
437.6	22.85	2.141	B₂	0.9794
384.5	26.01	0.0434	A₁	0.9794
382.6	26.14	0.0076	B₂	0.9794
299.4	33.4	0.4633	A₁	0.9794
283.8	35.23	0	A₂	0.9794
279.8	35.73	0.0048	B₁	0.9794
211.7	47.25	0	A₂	0.9794
184.8	54.13	7.675	B₁	0.9794
169.7	58.92	0.3494	B₁	0.9794
92.39	108.2	0	A₂	0.9794
17.52	570.7	0.2127	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