NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1912	5.229	0.1597	A₁	0.9097
1904	5.251	1.638	B₂	0.9097
1872	5.341	5.707	A₁	0.9097
1805	5.541	0.6407	B₂	0.9097
1554	6.436	1.916	B₂	0.9691
1541	6.487	85.62	A₁	0.9691
1509	6.629	88.41	B₂	0.9691
1486	6.729	1.887	A₁	0.9691
1462	6.838	50.1	A₁	0.9691
1450	6.896	30.77	B₂	0.9691
1399	7.149	3.426	B₂	0.9691
1383	7.232	2.585	B₂	0.9691
1378	7.259	2.432	A₁	0.9691
1344	7.44	6.396	B₂	0.9691
1344	7.442	6.144	A₁	0.9691
1322	7.564	0.0313	A₁	0.9691
1269	7.883	1.109	B₂	0.9691
1260	7.935	1.488	A₁	0.9691
1224	8.168	0.2076	B₂	0.9691
1178	8.489	2.104	A₁	0.9691
1167	8.568	1.831	B₂	0.9691
1141	8.762	0.6452	B₂	0.9691
1133	8.826	14.1	A₁	0.9691
1091	9.167	0.0273	A₁	0.9691
1081	9.251	0.5194	A₁	0.9691
1070	9.344	2.97	B₂	0.9794
1051	9.517	34.25	B₂	0.9794
1035	9.664	28.47	A₁	0.9794
987.9	10.12	6.892	A₁	0.9794
942.1	10.61	7.165	B₂	0.9794
904	11.06	0.4131	A₁	0.9794
804.8	12.43	2.723	B₂	0.9794
756.2	13.22	5.033	B₂	0.9794
739.3	13.53	0.2479	A₁	0.9794
738.4	13.54	1.124	B₁	0.9794
721	13.87	5.994	A₁	0.9794
713.3	14.02	0.008	B₁	0.9794
700	14.29	0	A₂	0.9794
668.8	14.95	0.0862	B₁	0.9794
630.7	15.85	0	A₂	0.9794
619.4	16.15	0.0048	A₁	0.9794
608.9	16.42	1.098	B₁	0.9794
578.5	17.29	0.0962	B₂	0.9794
572.4	17.47	0.3286	B₁	0.9794
564.3	17.72	22.61	A₁	0.9794
552	18.12	10.91	B₂	0.9794
545.4	18.33	1.691	A₁	0.9794
540.9	18.49	0	A₂	0.9794
465.6	21.48	16.59	B₂	0.9794
463.3	21.59	1.606	A₁	0.9794
443.2	22.56	0	A₂	0.9794
443.1	22.57	0.2268	B₁	0.9794
439.6	22.75	51.57	A₁	0.9794
434.3	23.03	7.399	B₂	0.9794
432.4	23.13	0.2252	B₁	0.9794
418.9	23.87	0	A₂	0.9794
408.9	24.45	26.26	B₂	0.9794
407.4	24.55	17.58	A₁	0.9794
400.1	25	0.0245	B₁	0.9794
392.2	25.5	58.97	A₁	0.9794
376.7	26.54	43.26	B₂	0.9794
365.1	27.39	0.1679	B₁	0.9794
342.1	29.23	0	A₂	0.9794
329.4	30.36	0	A₂	0.9794
328.2	30.47	0.3345	B₂	0.9794
319.2	31.32	0.063	B₁	0.9794
311.6	32.09	4.037	A₁	0.9794
293.7	34.04	0.1504	B₂	0.9794
254.4	39.31	0.0199	B₁	0.9794
239.8	41.7	0	A₂	0.9794
184	54.35	0.194	B₁	0.9794
142.7	70.09	0	A₂	0.9794
126.9	78.82	0.0628	B₁	0.9794
75.89	131.8	0	A₂	0.9794
57.96	172.5	0.0019	B₁	0.9794

Vibrations

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