NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3082	3.245	0	A	0.9597
3080	3.247	41.88	B₁	0.9597
3075	3.252	58.12	B₂	0.9597
3071	3.256	10.33	B₃	0.9597
3069	3.258	0	A	0.9597
3065	3.262	32.72	B₁	0.9597
3059	3.269	8.335	B₂	0.9597
3056	3.272	0.0111	B₃	0.9597
3052	3.277	0	A	0.9597
3051	3.278	8.666	B₁	0.9597
1612	6.202	11.83	B₁	0.9691
1610	6.211	0	A	0.9691
1593	6.278	0.109	B₃	0.9691
1578	6.337	4.16	B₂	0.9691
1508	6.63	0	A	0.9691
1487	6.724	28.71	B₁	0.9691
1460	6.849	1.125	B₃	0.9691
1432	6.985	7.312	B₂	0.9691
1331	7.511	0.8497	B₂	0.9691
1322	7.563	0.0687	B₃	0.9691
1306	7.655	0	B₃	0.9691
1274	7.847	2.594	B₂	0.9691
1271	7.865	0	A	0.9691
1183	8.451	0	A	0.9691
1176	8.503	0.5862	B₁	0.9691
1157	8.645	0.0738	B₂	0.9691
1156	8.651	0.0009	B₃	0.9691
1088	9.19	6.01	B₂	0.9794
1081	9.248	0.3542	B₃	0.9691
1052	9.502	2.116	B₁	0.9794
1040	9.615	0	A	0.9794
1006	9.938	4.886	B₁	0.9794
998.6	10.01	0	A	0.9794
993.8	10.06	0.4674	B₁	0.9794
974.9	10.26	0.0475	B₂	0.9794
974.6	10.26	0.2176	B₃	0.9794
951	10.52	0	A	0.9794
948.3	10.54	0.7615	B₁	0.9794
918.6	10.89	0.8723	B₂	0.9794
901.6	11.09	2.805	B₃	0.9794
844	11.85	0	A	0.9794
842.7	11.87	0.536	B₁	0.9794
780.5	12.81	5.275	B₂	0.9794
741.6	13.48	0	A	0.9794
740.1	13.51	70.57	B₃	0.9794
700.1	14.28	30.75	B₃	0.9794
699.6	14.29	5.987	B₂	0.9794
627.8	15.93	0.0293	B₂	0.9794
615.6	16.24	0.0039	B₃	0.9794
610.9	16.37	7.993	B₁	0.9794
548.3	18.24	1.57	B₂	0.9794
490.3	20.39	4.425	B₃	0.9794
414.4	24.13	0	A	0.9794
407.6	24.53	0.3337	B₁	0.9794
364.9	27.4	0.0994	B₃	0.9794
308.3	32.43	0	A	0.9794
264.9	37.75	0.0218	B₂	0.9794
126.2	79.26	0.0606	B₂	0.9794
94.03	106.3	0.5696	B₃	0.9794
68.42	146.2	0	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