NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1843	5.427	0	A_G	0.9097
1842	5.429	18.7	B_U	0.9097
1797	5.564	0	A_G	0.9097
1795	5.572	3.404	B_U	0.9097
1656	6.04	26.35	B_U	0.9523
1654	6.044	0	A_G	0.9523
1574	6.353	0	A_G	0.9523
1561	6.408	78.99	B_U	0.9523
1471	6.796	0	A_G	0.9523
1457	6.861	0.4867	B_U	0.9523
1446	6.918	0	A_G	0.9523
1438	6.954	41.32	B_U	0.9523
1434	6.972	5.95	B_U	0.9523
1424	7.02	0	A_G	0.9523
1413	7.076	0	A_G	0.9523
1410	7.09	4.45	B_U	0.9523
1375	7.273	0	A_G	0.9523
1354	7.384	20.25	B_U	0.9523
1353	7.391	0	A_G	0.9523
1305	7.664	60.72	B_U	0.9523
1284	7.787	24.8	B_U	0.9523
1276	7.835	0	A_G	0.9523
1276	7.838	7.26	B_U	0.9523
1272	7.861	0	A_G	0.9523
1228	8.144	0	A_G	0.9523
1210	8.267	79.8	B_U	0.9523
1186	8.43	0	A_G	0.9523
1182	8.459	95	B_U	0.9523
1152	8.682	38.94	B_U	0.9523
1149	8.702	0	A_G	0.9523
1040	9.619	77.54	B_U	0.9563
1036	9.657	0	A_G	0.9563
1006	9.939	492.6	B_U	0.9563
995.2	10.05	0	A_G	0.9563
936.3	10.68	0	A_G	0.9563
912	10.96	32.66	B_U	0.9563
875.9	11.42	0	A_G	0.9563
859.1	11.64	139.5	B_U	0.9563
838.7	11.92	226	B_U	0.9563
806.2	12.4	0	A_G	0.9563
795.5	12.57	2.906	B_U	0.9563
777.6	12.86	0	A_G	0.9563
744.5	13.43	0	B_G	0.9563
731.9	13.66	0.6308	A_U	0.9563
723.7	13.82	0	B_G	0.9563
721.3	13.86	0.2208	A_U	0.9563
689.3	14.51	0	A_G	0.9563
638.4	15.67	3.391	B_U	0.9563
635	15.75	0	B_G	0.9563
628	15.92	33.01	B_U	0.9563
625.7	15.98	0	A_G	0.9563
614.3	16.28	7.979	A_U	0.9563
610.6	16.38	0	A_G	0.9563
601.1	16.64	0	B_G	0.9563
594.7	16.81	354.5	B_U	0.9563
582.5	17.17	1.562	A_U	0.9563
578.6	17.28	0	B_G	0.9563
544.5	18.37	460.3	B_U	0.9563
541.7	18.46	0	A_G	0.9563
538.6	18.57	0	A_G	0.9563
532.7	18.77	0.2313	A_U	0.9563
531	18.83	135.7	B_U	0.9563
518.7	19.28	0	A_G	0.9563
511.4	19.56	0	B_G	0.9563
486.1	20.57	0.0869	A_U	0.9563
480	20.83	1632	B_U	0.9563
478.7	20.89	0	A_G	0.9563
476.4	20.99	0	A_G	0.9563
475.6	21.02	463	B_U	0.9563
470.5	21.25	0.0039	A_U	0.9563
467	21.41	0	B_G	0.9563
462.3	21.63	99.56	B_U	0.9563
443.1	22.57	3.498	B_U	0.9563
436.9	22.89	7.221	A_U	0.9563
435.3	22.97	0	B_G	0.9563
429	23.31	0	A_G	0.9563
408.3	24.49	0	A_G	0.9563
363.1	27.54	0	A_U	0.9563
344.5	29.03	0	B_G	0.9563
340.5	29.37	26.91	B_U	0.9563
339.8	29.43	0.0066	A_U	0.9563
318.3	31.41	0	B_G	0.9563
305.4	32.74	3.55	A_U	0.9563
300.1	33.32	0	B_G	0.9563
281.4	35.54	0	A_G	0.9563
264	37.88	0	B_G	0.9563
244.3	40.93	0.2237	A_U	0.9563
194.9	51.32	0	B_G	0.9563
167.4	59.73	0.6481	A_U	0.9563
122.4	81.73	0	B_G	0.9563
87.53	114.2	0	A_G	0.9563
82.19	121.7	0.1828	A_U	0.9563
77.28	129.4	0.2057	B_U	0.9563
50.69	197.3	0.0064	A_U	0.9563
40.13	249.2	0	B_G	0.9563
16.67	599.9	0.0104	A_U	0.9563

Vibrations

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