NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1932	5.177	0	A_G	0.9097
1931	5.18	1.514	B_U	0.9097
1593	6.277	0	A_G	0.9523
1581	6.326	35.81	B_U	0.9523
1534	6.521	24.15	B_U	0.9523
1532	6.525	0	A_G	0.9523
1490	6.71	0	A_G	0.9523
1432	6.983	20.15	B_U	0.9523
1373	7.283	18.19	B_U	0.9523
1372	7.29	0	A_G	0.9523
1343	7.445	0	A_G	0.9523
1300	7.69	0	A_G	0.9523
1298	7.704	65.1	B_U	0.9523
1262	7.924	0	A_G	0.9523
1237	8.085	17.82	B_U	0.9523
1131	8.844	6.994	B_U	0.9523
1120	8.929	5.292	B_U	0.9523
1114	8.976	0	A_G	0.9523
1083	9.237	0	A_G	0.9523
1071	9.339	0	A_G	0.9523
1068	9.363	8.241	B_U	0.9523
996	10.04	9.721	B_U	0.9563
970.3	10.31	0	A_G	0.9563
949.3	10.53	0	A_G	0.9563
890.6	11.23	10.1	B_U	0.9563
762.7	13.11	1.457	B_U	0.9563
740.6	13.5	0	B_G	0.9563
713.8	14.01	1.79	A_U	0.9563
709.3	14.1	0	A_G	0.9563
662.1	15.1	50.78	B_U	0.9563
651.6	15.35	0	B_G	0.9563
640.6	15.61	6.747	B_U	0.9563
636.3	15.71	1.581	A_U	0.9563
609.8	16.4	0	A_G	0.9563
579.8	17.25	0	B_G	0.9563
561.4	17.81	0.0061	A_U	0.9563
554.2	18.04	0	A_G	0.9563
552.6	18.1	5.805	B_U	0.9563
522.4	19.14	4.917	B_U	0.9563
514.7	19.43	0	A_G	0.9563
502.6	19.9	0	B_G	0.9563
502.3	19.91	0	A_G	0.9563
457.5	21.86	30.25	B_U	0.9563
455.8	21.94	2.963	A_U	0.9563
447.4	22.35	1.56	A_U	0.9563
439.7	22.74	0	B_G	0.9563
435.8	22.95	24.8	B_U	0.9563
428.9	23.31	0	A_G	0.9563
394.7	25.33	0	B_G	0.9563
361.5	27.66	0	A_G	0.9563
332.7	30.06	0	A_G	0.9563
327.8	30.51	1.401	A_U	0.9563
304.9	32.8	0	B_G	0.9563
303.4	32.96	0.3359	A_U	0.9563
278	35.97	0.4012	B_U	0.9563
207.7	48.16	0	B_G	0.9563
206.4	48.46	0.0021	A_U	0.9563
168.8	59.23	0	B_G	0.9563
95.38	104.8	0.0002	A_U	0.9563
65.6	152.4	0.0741	A_U	0.9563

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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