NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3089	3.237	6.905	A'	0.9597
3084	3.242	23.83	A'	0.9597
3077	3.249	8.789	A'	0.9597
3072	3.255	19.73	A'	0.9597
3061	3.267	0.5775	A'	0.9597
3056	3.272	7.063	A'	0.9597
3049	3.28	7.794	A'	0.9597
1596	6.264	21.36	A'	0.9691
1589	6.292	25.66	A'	0.9691
1530	6.536	0.284	A'	0.9691
1498	6.677	31.1	A'	0.9691
1461	6.843	1.891	A'	0.9691
1429	7	0.2527	A'	0.9691
1393	7.178	4.559	A'	0.9691
1373	7.284	17.7	A'	0.9691
1330	7.519	11.14	A'	0.9691
1276	7.836	0.9417	A'	0.9691
1256	7.965	13.23	A'	0.9691
1212	8.252	1.61	A'	0.9691
1176	8.505	4.27	A'	0.9691
1148	8.714	0.7028	A'	0.9691
1127	8.872	0.6013	A'	0.9691
1105	9.046	3.223	A'	0.9691
1031	9.699	0.5257	A'	0.9794
977.9	10.23	0.2416	A"	0.9794
967.2	10.34	0.0212	A"	0.9794
936.5	10.68	4.111	A"	0.9794
915.9	10.92	1.819	A'	0.9794
890.9	11.22	0.4752	A'	0.9794
872	11.47	0.0028	A"	0.9794
855.3	11.69	53.15	A"	0.9794
803.6	12.44	5.716	A"	0.9794
752.4	13.29	2.395	A'	0.9794
752.2	13.29	26.37	A"	0.9794
742.6	13.47	1.504	A"	0.9794
714.9	13.99	2.732	A'	0.9794
646	15.48	0.7079	A"	0.9794
614.3	16.28	4.771	A'	0.9794
518.8	19.27	0.8336	A'	0.9794
511.5	19.55	0.0304	A"	0.9794
462.5	21.62	4.65	A'	0.9794
454.4	22.01	8.795	A"	0.9794
423.9	23.59	3.896	A'	0.9794
380.4	26.29	0.0163	A"	0.9794
296.7	33.7	1.239	A'	0.9794
261.9	38.18	4.013	A"	0.9794
174.8	57.21	0.7082	A"	0.9794
107.7	92.89	1.693	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