NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3108	3.217	1.48	A₁	0.9597
3108	3.217	1.71	B₂	0.9597
3101	3.225	0.166	A₁	0.9597
3101	3.225	0.48	B₂	0.9597
3091	3.235	1.17	A₁	0.9597
3091	3.235	0.0297	B₂	0.9597
3079	3.248	0.113	A₁	0.9597
3078	3.248	0.762	B₂	0.9597
3070	3.257	0.138	A₁	0.9597
1580	6.329	64.3	A₁	0.9691
1552	6.443	1.13	A₁	0.9691
1537	6.507	63.7	B₂	0.9691
1518	6.587	66	B₂	0.9691
1492	6.701	0.554	A₁	0.9691
1472	6.791	17.4	B₂	0.9691
1453	6.884	37.4	A₁	0.9691
1420	7.041	19.4	B₂	0.9691
1387	7.209	18	B₂	0.9691
1383	7.23	2.94	A₁	0.9691
1350	7.407	216	B₂	0.9691
1331	7.511	328	B₂	0.9691
1293	7.734	2.66	A₁	0.9691
1269	7.879	8.2	A₁	0.9691
1253	7.983	2.47	A₁	0.9691
1217	8.216	265	B₂	0.9691
1177	8.494	13.8	B₂	0.9691
1171	8.54	0.194	A₁	0.9691
1154	8.669	12.3	B₂	0.9691
1117	8.949	0.0021	A₁	0.9691
1089	9.183	0.991	B₂	0.9691
1032	9.685	0.017	A₁	0.9794
1030	9.708	7.6	B₂	0.9794
1006	9.937	0.0563	B₁	0.9794
1006	9.941	0	A₂	0.9794
978.5	10.22	6.15	B₁	0.9794
974.3	10.26	0	A₂	0.9794
939.8	10.64	8.45	B₁	0.9794
911.1	10.98	3.4	B₂	0.9794
893.3	11.19	1.85	A₁	0.9794
890.8	11.23	0	A₂	0.9794
872.4	11.46	13.9	B₁	0.9794
822.3	12.16	26.6	B₂	0.9794
782.8	12.77	38.3	B₁	0.9794
764	13.09	0	A₂	0.9794
746.2	13.4	52.6	B₁	0.9794
739.6	13.52	0.963	A₁	0.9794
718.7	13.91	0	A₂	0.9794
654.4	15.28	1.33	A₁	0.9794
606.9	16.48	2.72	A₁	0.9794
588.2	17	16.5	B₂	0.9794
549.7	18.19	0.168	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	6.35	B₁	0.9794
401.2	24.93	1.2	B₂	0.9794
397.9	25.13	0.0172	A₁	0.9794
384	26.04	2.32	B₁	0.9794
265.5	37.66	2.61	B₁	0.9794
233.9	42.75	1.75	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

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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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