NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3107	3.219	0	A_G	0.9597
3107	3.219	0.3521	B_2U	0.9597
3097	3.229	0.0942	B_1U	0.9597
3097	3.229	0	B_3G	0.9597
3085	3.242	0	A_G	0.9597
3083	3.244	0.7562	B_2U	0.9597
3082	3.244	0.0117	B_1U	0.9597
3080	3.246	0	B_3G	0.9597
1586	6.307	0	A_G	0.9691
1535	6.516	24.62	B_2U	0.9691
1515	6.6	86.93	B_1U	0.9691
1474	6.785	0	B_3G	0.9691
1469	6.807	0	A_G	0.9691
1434	6.974	0	B_3G	0.9691
1399	7.15	21.34	B_1U	0.9691
1387	7.209	19.74	B_2U	0.9691
1376	7.265	0	A_G	0.9691
1272	7.861	10.07	B_1U	0.9691
1228	8.142	0	B_3G	0.9691
1209	8.273	208.9	B_2U	0.9691
1175	8.512	0	A_G	0.9691
1164	8.594	19.51	B_2U	0.9691
1094	9.139	5.704	B_1U	0.9691
1092	9.155	0	B_3G	0.9691
1052	9.508	0	A_G	0.9794
1024	9.77	17.01	B_2U	0.9794
1008	9.924	0	B_2G	0.9794
1003	9.971	0	A_U	0.9794
981.3	10.19	2.239	B_3U	0.9794
958	10.44	0	B_1G	0.9794
922.3	10.84	0	B_2G	0.9794
921.8	10.85	0	B_3G	0.9794
859.8	11.63	0	A_U	0.9794
792.2	12.62	0.0004	B_1U	0.9794
764.5	13.08	92.74	B_3U	0.9794
761.2	13.14	0	A_G	0.9794
740.6	13.5	0	B_1G	0.9794
726.8	13.76	0	B_2G	0.9794
596.6	16.76	8.702	B_2U	0.9794
551.6	18.13	0	A_U	0.9794
504.6	19.82	0	A_G	0.9794
463.2	21.59	0	B_3G	0.9794
432.5	23.12	0	B_2G	0.9794
419.6	23.83	17.77	B_3U	0.9794
369.5	27.06	0	B_1G	0.9794
350	28.57	0.1019	B_1U	0.9794
180.4	55.45	0	A_U	0.9794
155.3	64.4	2.501	B_3U	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