NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
2952	3.388	190.2	B_U	0.9597
2950	3.39	0	B_G	0.9597
2945	3.396	0	A_G	0.9597
2944	3.397	133.9	A_U	0.9597
2940	3.402	0	A_G	0.9597
2939	3.403	183.2	B_U	0.9597
2933	3.409	6.348	A_U	0.9597
2932	3.41	0	B_G	0.9597
2904	3.444	80.29	B_U	0.9597
2903	3.445	0	B_G	0.9597
2900	3.448	0	A_G	0.9597
2899	3.449	39.79	A_U	0.9597
2898	3.451	103.2	B_U	0.9597
2897	3.451	0	A_G	0.9597
2891	3.459	0.4907	A_U	0.9597
2890	3.46	0	B_G	0.9597
2862	3.494	16.96	B_U	0.9597
2853	3.505	0	A_G	0.9597
1486	6.727	0	A_G	0.9691
1484	6.741	1.104	A_U	0.9691
1474	6.783	12.87	B_U	0.9691
1471	6.8	0	B_G	0.9691
1470	6.803	0	A_G	0.9691
1469	6.806	4.648	B_U	0.9691
1467	6.817	0	B_G	0.9691
1462	6.84	0.7063	A_U	0.9691
1372	7.291	0	A_G	0.9691
1369	7.302	0	B_G	0.9691
1361	7.345	4.004	A_U	0.9691
1358	7.362	3.062	B_U	0.9691
1358	7.362	0	A_G	0.9691
1348	7.417	0.3594	A_U	0.9691
1346	7.432	0	A_G	0.9691
1342	7.452	0	B_G	0.9691
1340	7.464	3.41	B_U	0.9691
1311	7.626	1.508	B_U	0.9691
1304	7.668	1.676	A_U	0.9691
1291	7.746	0	B_G	0.9691
1276	7.84	0	A_G	0.9691
1255	7.967	0	B_G	0.9691
1253	7.981	4.628	B_U	0.9691
1226	8.154	5.087	A_U	0.9691
1225	8.163	0	A_G	0.9691
1160	8.623	0	A_G	0.9691
1152	8.679	0.3148	A_U	0.9691
1130	8.852	0	B_G	0.9691
1125	8.891	1.219	B_U	0.9691
1079	9.266	0	A_G	0.9794
1075	9.302	0.0007	A_U	0.9794
1053	9.493	0.758	B_U	0.9794
1052	9.503	0	B_G	0.9794
1050	9.523	0	A_G	0.9794
1028	9.73	1.194	A_U	0.9794
985.1	10.15	0	B_G	0.9794
984.5	10.16	0.6963	A_U	0.9794
966.4	10.35	1.93	B_U	0.9794
928.7	10.77	3.417	B_U	0.9794
894.3	11.18	0	B_G	0.9794
869.4	11.5	0	A_G	0.9794
868.1	11.52	0	B_G	0.9794
843.4	11.86	0	A_G	0.9794
833.4	12	2.517	A_U	0.9794
821.8	12.17	1.232	B_U	0.9794
803.4	12.45	0.1851	A_U	0.9794
742.8	13.46	0	A_G	0.9794
549.4	18.2	0	B_G	0.9794
517.5	19.32	0.2829	B_U	0.9794
479.2	20.87	0	A_G	0.9794
451.3	22.16	0.0927	A_U	0.9794
399	25.06	0	A_G	0.9794
396.5	25.22	0	B_G	0.9794
339.9	29.42	0.0248	B_U	0.9794
337.2	29.65	0.0555	A_U	0.9794
294	34.02	0.0156	B_U	0.9794
290.4	34.43	0	A_G	0.9794
220.4	45.37	0	B_G	0.9794
134.4	74.4	0.0138	B_U	0.9794
120.9	82.7	0.0048	A_U	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