NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3083	3.244	6.2	A₁	0.9597
3082	3.245	60.2	B₂	0.9597
3072	3.255	40.01	A₁	0.9597
3072	3.255	13.25	B₂	0.9597
3061	3.267	14.63	A₁	0.9597
3060	3.268	0.1234	B₂	0.9597
3051	3.278	11.65	A₁	0.9597
3049	3.28	0.0255	B₂	0.9597
3046	3.283	0.4352	A₁	0.9597
1630	6.134	5.917	A₁	0.9691
1623	6.162	1.492	B₂	0.9691
1584	6.314	1.392	B₂	0.9691
1538	6.5	4.054	B₂	0.9691
1531	6.532	0.5091	A₁	0.9691
1480	6.756	0.0359	A₁	0.9691
1451	6.891	1.909	A₁	0.9691
1446	6.918	1.532	B₂	0.9691
1381	7.239	0.0744	B₂	0.9691
1362	7.342	0.2332	A₁	0.9691
1346	7.429	1.458	B₂	0.9691
1336	7.484	4.4	B₂	0.9691
1290	7.75	1.033	A₁	0.9691
1265	7.905	0.0156	A₁	0.9691
1238	8.081	6.22	A₁	0.9691
1208	8.277	0.1023	B₂	0.9691
1173	8.523	0.3866	B₂	0.9691
1160	8.618	0.4337	A₁	0.9691
1143	8.753	0.0246	B₂	0.9691
1136	8.799	3.34	A₁	0.9691
1097	9.119	0.2252	B₂	0.9691
1016	9.842	0.0058	A₁	0.9794
1013	9.874	5.403	B₂	0.9794
971.5	10.29	0.007	B₁	0.9794
970.7	10.3	0	A₂	0.9794
942.3	10.61	2.785	B₁	0.9794
939.9	10.64	0	A₂	0.9794
911.4	10.97	0.1053	B₂	0.9794
887	11.27	0.7545	A₁	0.9794
882.5	11.33	20.44	B₁	0.9794
852.6	11.73	0	A₂	0.9794
837.5	11.94	16.59	B₁	0.9794
816.9	12.24	0.1096	B₂	0.9794
761.1	13.14	23.15	B₁	0.9794
757.2	13.21	0	A₂	0.9794
746.1	13.4	0.4158	A₁	0.9794
735.9	13.59	0	A₂	0.9794
732.8	13.65	52.03	B₁	0.9794
644.6	15.51	1.014	A₁	0.9794
624.1	16.02	0.8084	A₁	0.9794
601	16.64	5.87	B₂	0.9794
570	17.54	0.171	B₁	0.9794
524	19.09	0.004	B₂	0.9794
498.3	20.07	7.199	B₁	0.9794
494.3	20.23	0	A₂	0.9794
465.9	21.47	0	A₂	0.9794
390.5	25.6	0.0011	A₁	0.9794
383.8	26.05	1.566	B₁	0.9794
373	26.81	0.4849	B₂	0.9794
263.1	38.01	0.3056	B₁	0.9794
231.1	43.28	0	A₂	0.9794
226.4	44.17	1.831	A₁	0.9794
119.1	83.97	0	A₂	0.9794
88.68	112.8	1.332	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