NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1849	5.409	4.619	A₁	0.9097
1810	5.524	48.83	B₂	0.9097
1733	5.771	19.79	A₁	0.9691
1733	5.772	6.835	B₂	0.9691
1584	6.314	0.2616	A₁	0.9691
1578	6.337	8.224	B₂	0.9691
1526	6.552	16.58	A₁	0.9691
1523	6.565	45.95	B₂	0.9691
1468	6.81	9.013	B₂	0.9691
1465	6.827	2.692	A₁	0.9691
1439	6.948	17.84	B₂	0.9691
1438	6.952	0.008	A₁	0.9691
1399	7.147	6.667	A₁	0.9691
1392	7.185	41.25	B₂	0.9691
1371	7.295	0.1402	A₁	0.9691
1356	7.375	67.24	B₂	0.9691
1322	7.564	141.4	B₂	0.9691
1285	7.784	0.8732	A₁	0.9691
1232	8.116	88.33	B₂	0.9691
1216	8.222	2.006	A₁	0.9691
1187	8.427	2.772	A₁	0.9691
1183	8.452	9.949	B₂	0.9691
1094	9.143	56.82	B₂	0.9691
1054	9.49	31.23	A₁	0.9794
1009	9.915	5.643	A₁	0.9794
1007	9.934	19.2	B₂	0.9794
921.9	10.85	0.0485	A₁	0.9794
911.7	10.97	5.059	A₁	0.9794
883.3	11.32	2.255	B₂	0.9794
810.8	12.33	34.18	A₁	0.9794
787	12.71	8.641	B₂	0.9794
759.6	13.16	0.0107	B₁	0.9794
750.4	13.33	0	A₂	0.9794
702.2	14.24	5.613	B₂	0.9794
691.3	14.47	0.6151	B₁	0.9794
675.9	14.8	0	A₂	0.9794
659.1	15.17	0.0685	A₁	0.9794
655	15.27	6.382	B₂	0.9794
607.1	16.47	28.43	A₁	0.9794
603.9	16.56	0.1493	B₁	0.9794
586.3	17.06	0	A₂	0.9794
559.1	17.89	6.087	A₁	0.9794
555.3	18.01	0.7385	B₂	0.9794
540.8	18.49	1.377	B₁	0.9794
539.1	18.55	21	A₁	0.9794
525.8	19.02	80.99	B₂	0.9794
483.5	20.68	0	A₂	0.9794
458.5	21.81	35.07	B₂	0.9794
458.1	21.83	0.0137	B₁	0.9794
452.2	22.12	74.18	B₂	0.9794
443.5	22.55	18.33	A₁	0.9794
426.8	23.43	0.0044	B₁	0.9794
420.5	23.78	0	A₂	0.9794
415.9	24.04	3.95	A₁	0.9794
368.5	27.13	0	A₂	0.9794
349.6	28.6	0.3647	B₂	0.9794
347.3	28.8	0.3832	B₁	0.9794
335.1	29.84	0	A₂	0.9794
284.2	35.19	2.027	A₁	0.9794
278.9	35.86	0	B₁	0.9794
260.4	38.41	1.812	B₂	0.9794
240.7	41.54	141.4	A₁	0.9794
238.3	41.96	10.68	B₂	0.9794
220.5	45.35	0	A₂	0.9794
218.5	45.76	0.0944	B₁	0.9794
205	48.78	0	A₂	0.9794
174.3	57.36	0.5525	B₁	0.9794
139.8	71.53	0.0002	A₁	0.9794
134.3	74.45	0.0082	B₁	0.9794
120.8	82.78	0	A₂	0.9794
79.57	125.7	0	A₂	0.9794
39.37	254	0.0277	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