NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3108	3.217	1.481	A₁	0.9597
3108	3.217	1.712	B₂	0.9597
3101	3.225	0.1658	A₁	0.9597
3101	3.225	0.4804	B₂	0.9597
3091	3.235	1.165	A₁	0.9597
3091	3.235	0.0297	B₂	0.9597
3079	3.248	0.1132	A₁	0.9597
3078	3.248	0.7617	B₂	0.9597
3070	3.257	0.1381	A₁	0.9597
1580	6.329	64.26	A₁	0.9691
1552	6.443	1.134	A₁	0.9691
1537	6.507	63.75	B₂	0.9691
1518	6.587	66.03	B₂	0.9691
1492	6.701	0.5545	A₁	0.9691
1472	6.791	17.36	B₂	0.9691
1453	6.884	37.37	A₁	0.9691
1420	7.041	19.44	B₂	0.9691
1387	7.209	18.02	B₂	0.9691
1383	7.23	2.945	A₁	0.9691
1350	7.407	216.3	B₂	0.9691
1331	7.511	328.2	B₂	0.9691
1293	7.734	2.657	A₁	0.9691
1269	7.879	8.198	A₁	0.9691
1253	7.983	2.468	A₁	0.9691
1217	8.216	265	B₂	0.9691
1177	8.494	13.81	B₂	0.9691
1171	8.54	0.1939	A₁	0.9691
1154	8.669	12.29	B₂	0.9691
1117	8.949	0.0021	A₁	0.9691
1089	9.183	0.9907	B₂	0.9691
1032	9.685	0.017	A₁	0.9794
1030	9.708	7.601	B₂	0.9794
1006	9.937	0.0563	B₁	0.9794
1006	9.941	0	A₂	0.9794
978.5	10.22	6.146	B₁	0.9794
974.3	10.26	0	A₂	0.9794
939.8	10.64	8.448	B₁	0.9794
911.1	10.98	3.403	B₂	0.9794
893.3	11.19	1.852	A₁	0.9794
890.8	11.23	0	A₂	0.9794
872.4	11.46	13.9	B₁	0.9794
822.3	12.16	26.62	B₂	0.9794
782.8	12.77	38.35	B₁	0.9794
764	13.09	0	A₂	0.9794
746.2	13.4	52.56	B₁	0.9794
739.6	13.52	0.9628	A₁	0.9794
718.7	13.91	0	A₂	0.9794
654.4	15.28	1.325	A₁	0.9794
606.9	16.48	2.717	A₁	0.9794
588.2	17	16.49	B₂	0.9794
549.7	18.19	0.1684	B₁	0.9794
496.9	20.12	1.19	B₂	0.9794
476.5	20.99	0	A₂	0.9794
454.7	21.99	0	A₂	0.9794
447.5	22.35	6.348	B₁	0.9794
401.2	24.93	1.204	B₂	0.9794
397.9	25.13	0.0172	A₁	0.9794
384	26.04	2.319	B₁	0.9794
265.5	37.66	2.611	B₁	0.9794
233.9	42.75	1.748	A₁	0.9794
220.4	45.37	0	A₂	0.9794
115.8	86.34	0	A₂	0.9794
86.79	115.2	3.49	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