NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3105	3.221	39.88	A'	0.9597
3097	3.229	34.71	A'	0.9597
3090	3.236	7.808	A'	0.9597
3087	3.24	13.8	A'	0.9597
3080	3.247	219.6	A'	0.9597
3070	3.257	216.6	A'	0.9597
3052	3.277	43.66	A'	0.9597
1700	5.883	25.1	A'	0.9691
1534	6.521	1.162	A'	0.9691
1453	6.884	40.17	A'	0.9691
1430	6.991	27.58	A'	0.9691
1415	7.066	78.1	A'	0.9691
1363	7.338	13.18	A'	0.9691
1355	7.379	10.28	A'	0.9691
1314	7.613	19.88	A'	0.9691
1230	8.132	28.9	A'	0.9691
1193	8.381	45.12	A'	0.9691
1188	8.42	6.191	A'	0.9691
1144	8.744	33.61	A'	0.9691
1102	9.075	83.67	A'	0.9691
1075	9.306	17.95	A'	0.9794
1042	9.598	0.0006	A'	0.9794
1032	9.69	28.84	A'	0.9794
1016	9.846	0.0031	A"	0.9794
1014	9.867	51.59	A'	0.9794
973.7	10.27	0.7974	A"	0.9794
906	11.04	2.734	A"	0.9794
881.7	11.34	2.248	A"	0.9794
875.8	11.42	2.329	A'	0.9794
783	12.77	101.5	A"	0.9794
737.3	13.56	1.033	A'	0.9794
730.9	13.68	7.56	A"	0.9794
723.7	13.82	3.193	A'	0.9794
688.4	14.53	7.627	A"	0.9794
556.6	17.97	4.826	A'	0.9794
519	19.27	31.62	A"	0.9794
492.4	20.31	1.474	A'	0.9794
442.1	22.62	0.4026	A"	0.9794
403.4	24.79	9.367	A'	0.9794
394.9	25.32	0.0805	A"	0.9794
359.6	27.81	19.45	A"	0.9794
352.7	28.35	0.1362	A"	0.9794
337.6	29.62	4.645	A'	0.9794
185.3	53.96	0.7794	A"	0.9794
158.8	62.97	5.473	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