NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3563	2.806	0	A_G	0.9597
3561	2.808	517.5	B_U	0.9597
3115	3.21	4.637	B_U	0.9597
3115	3.21	0	A_G	0.9597
3099	3.227	0	A_G	0.9597
3099	3.227	0.107	B_U	0.9597
3073	3.254	0	A_G	0.9597
3073	3.254	3.923	B_U	0.9597
1597	6.262	0	A_G	0.9691
1545	6.473	130.2	B_U	0.9691
1537	6.507	0	A_G	0.9691
1521	6.576	246	B_U	0.9691
1460	6.847	0	A_G	0.9691
1457	6.861	250.3	B_U	0.9691
1441	6.94	0	A_G	0.9691
1389	7.197	61.99	B_U	0.9691
1387	7.21	0	A_G	0.9691
1326	7.539	0	A_G	0.9691
1321	7.573	401.3	B_U	0.9691
1251	7.996	102.5	B_U	0.9691
1221	8.189	0	A_G	0.9691
1177	8.497	400	B_U	0.9691
1177	8.499	0	A_G	0.9691
1164	8.591	58.13	B_U	0.9691
1108	9.025	0	A_G	0.9691
1088	9.194	0	A_G	0.9794
1068	9.359	6.767	B_U	0.9794
983.7	10.17	0	B_G	0.9794
981.8	10.19	0.1302	A_U	0.9794
949.4	10.53	35.55	B_U	0.9794
908.7	11	0.306	A_U	0.9794
906	11.04	0	B_G	0.9794
860	11.63	0	A_G	0.9794
814.2	12.28	0	B_G	0.9794
776.7	12.87	125.6	A_U	0.9794
774.4	12.91	14.88	B_U	0.9794
723.8	13.82	0	B_G	0.9794
678.3	14.74	2.372	A_U	0.9794
651.9	15.34	0	A_G	0.9794
543.3	18.41	26.08	B_U	0.9794
529.7	18.88	50.2	A_U	0.9794
522.3	19.15	0	B_G	0.9794
507.7	19.7	16.05	B_U	0.9794
505.4	19.79	0	A_G	0.9794
491.7	20.34	0	B_G	0.9794
473.5	21.12	187.6	A_U	0.9794
444.8	22.48	0	A_G	0.9794
438.7	22.79	0	B_G	0.9794
358.9	27.86	0	A_G	0.9794
263.2	38	9.333	A_U	0.9794
254.9	39.23	4.268	B_U	0.9794
201.3	49.69	0	B_G	0.9794
167.4	59.73	11.06	A_U	0.9794
95.11	105.1	0.52	A_U	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