NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1740	5.748	0.034	A'	0.9097
1731	5.776	206.9	A'	0.9097
1731	5.776	205.2	A'	0.9097
1701	5.88	308.1	A'	0.9691
1701	5.881	308.4	A'	0.9691
1649	6.063	0.0076	A'	0.9691
1453	6.885	5.885	A'	0.9691
1452	6.885	5.777	A'	0.9691
1344	7.443	0.0002	A'	0.9691
1315	7.603	0	A'	0.9691
1288	7.762	25.49	A'	0.9691
1288	7.765	25.88	A'	0.9691
1223	8.176	0.0029	A'	0.9691
1140	8.774	23.21	A'	0.9691
1139	8.779	23.63	A'	0.9691
1104	9.061	7.452	A'	0.9691
1103	9.063	7.195	A'	0.9691
1078	9.276	0.0005	A'	0.9691
932.2	10.73	39.35	A'	0.9794
932.1	10.73	39.45	A'	0.9794
756.2	13.22	0.4588	A"	0.9794
723.7	13.82	0.0001	A'	0.9794
659.4	15.17	0	A"	0.9794
659.3	15.17	0	A"	0.9794
624	16.03	0.0007	A'	0.9794
601.5	16.63	0.001	A'	0.9794
575.2	17.39	82.23	A'	0.9794
575	17.39	82.08	A'	0.9794
500.8	19.97	0	A"	0.9794
500.7	19.97	0	A"	0.9794
469.4	21.3	2.248	A"	0.9794
406.4	24.61	0.0931	A'	0.9794
406.3	24.61	1.709	A'	0.9794
406.2	24.62	1.723	A'	0.9794
325.5	30.72	0.0009	A"	0.9794
325.1	30.76	0.0022	A"	0.9794
296.8	33.69	12.86	A"	0.9794
285.5	35.03	0.0027	A"	0.9794
285.2	35.06	0.0083	A"	0.9794
277.5	36.03	54.5	A'	0.9794
276.9	36.11	53.2	A'	0.9794
266.3	37.54	0.1452	A'	0.9794
221.5	45.14	7.847	A"	0.9794
165.6	60.39	51.72	A'	0.9794
164.1	60.93	52.8	A'	0.9794
110.9	90.16	0.0001	A"	0.9794
110.9	90.2	0	A"	0.9794
109.8	91.1	0.0233	A"	0.9794

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