NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1893	5.281	5.461	B_U	0.9097
1891	5.288	0	A_G	0.9097
1843	5.427	0	A_G	0.9097
1820	5.495	26.2	B_U	0.9097
1726	5.794	118.8	B_U	0.9097
1726	5.794	0	A_G	0.9097
1685	5.935	96.71	B_U	0.9691
1683	5.94	0	A_G	0.9691
1469	6.809	326	B_U	0.9691
1465	6.825	0	A_G	0.9691
1437	6.958	0	A_G	0.9691
1424	7.022	25.13	B_U	0.9691
1417	7.058	0	A_G	0.9691
1389	7.201	6.213	B_U	0.9691
1375	7.272	0	A_G	0.9691
1295	7.721	60.52	B_U	0.9691
1250	7.998	0	A_G	0.9691
1227	8.147	30.93	B_U	0.9691
1220	8.195	0	A_G	0.9691
1176	8.503	38.29	B_U	0.9691
1151	8.687	25.36	B_U	0.9691
1140	8.774	0	A_G	0.9691
1119	8.938	0	A_G	0.9691
990.8	10.09	41.26	B_U	0.9794
990.2	10.1	0	A_G	0.9794
939.6	10.64	137.2	B_U	0.9794
938.9	10.65	0	A_G	0.9794
908	11.01	114.4	B_U	0.9794
814.7	12.27	0	A_G	0.9794
734.2	13.62	0	B_G	0.9794
723.4	13.82	0.0935	A_U	0.9794
682.1	14.66	22.43	B_U	0.9794
659	15.17	3.339	B_U	0.9794
651.2	15.36	0	A_G	0.9794
644.6	15.51	0	B_G	0.9794
633.6	15.78	1.002	A_U	0.9794
615.4	16.25	0	A_G	0.9794
612.3	16.33	0	B_G	0.9794
600.3	16.66	8.745	B_U	0.9794
574.9	17.39	0	A_G	0.9794
499.5	20.02	67.68	B_U	0.9794
498.1	20.08	0.0002	A_U	0.9794
496.5	20.14	0	B_G	0.9794
495	20.2	0	A_G	0.9794
470	21.28	15.21	B_U	0.9794
459.7	21.75	0.3081	A_U	0.9794
449.6	22.24	0	A_G	0.9794
447.6	22.34	287.7	B_U	0.9794
428.1	23.36	0	A_G	0.9794
428.1	23.36	0.3934	A_U	0.9794
420.5	23.78	0	B_G	0.9794
404.5	24.72	0	A_G	0.9794
396.3	25.23	23.52	B_U	0.9794
393	25.45	0	B_G	0.9794
351	28.49	0.3868	A_U	0.9794
341.1	29.32	0.946	B_U	0.9794
339.1	29.49	0.1545	A_U	0.9794
314.6	31.79	0	A_G	0.9794
295.9	33.79	0	B_G	0.9794
256.9	38.93	822.6	B_U	0.9794
254.2	39.34	0	B_G	0.9794
251.8	39.71	0	A_G	0.9794
230.4	43.4	2.919	A_U	0.9794
222.9	44.86	0	B_G	0.9794
201	49.76	0.6037	A_U	0.9794
185.3	53.96	1.468	A_U	0.9794
128.1	78.06	0	B_G	0.9794
116	86.19	0	B_G	0.9794
110.2	90.74	0	A_G	0.9794
64.91	154.1	0.6105	A_U	0.9794
58.51	170.9	4.056	B_U	0.9794
38.58	259.2	0.0801	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