NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3113	3.212	21	A₁	0.9597
3094	3.232	2.41	B₂	0.9597
3074	3.253	15.6	A₁	0.9597
3073	3.254	57.8	B₂	0.9597
3060	3.268	30.5	A₁	0.9597
3059	3.269	6.77	B₂	0.9597
3051	3.278	0.455	A₁	0.9597
3050	3.278	0.0166	B₂	0.9597
1625	6.155	2.6	B₂	0.9691
1616	6.189	0.118	A₁	0.9691
1600	6.25	0.03	A₁	0.9691
1513	6.609	11.2	A₁	0.9691
1484	6.738	11.7	B₂	0.9691
1459	6.856	17.5	B₂	0.9691
1428	7.003	37.4	A₁	0.9691
1418	7.052	0.101	A₁	0.9691
1393	7.178	3.54	B₂	0.9691
1355	7.38	1.29	A₁	0.9691
1307	7.653	0.53	B₂	0.9691
1242	8.051	0.679	A₁	0.9691
1215	8.229	5.17	B₂	0.9691
1197	8.353	1.75	B₂	0.9691
1176	8.507	3.54	A₁	0.9691
1151	8.685	4.01	B₂	0.9691
1083	9.236	1.86	B₂	0.9691
1081	9.248	11.6	A₁	0.9691
1043	9.59	2.07	A₁	0.9794
1021	9.794	0.0035	B₂	0.9794
1009	9.907	2.36	A₁	0.9794
956.9	10.45	1.79	B₁	0.9794
946.9	10.56	0	A₂	0.9794
912.6	10.96	0	A₂	0.9794
909.8	10.99	2.47	B₁	0.9794
895.4	11.17	0	A₂	0.9794
861	11.61	3.36	B₂	0.9794
844.4	11.84	40.1	B₁	0.9794
801.1	12.48	0.526	A₁	0.9794
779.8	12.82	34.3	B₁	0.9794
756.9	13.21	0	A₂	0.9794
733.2	13.64	35.2	B₁	0.9794
680.2	14.7	0.0067	B₂	0.9794
669.4	14.94	0	A₂	0.9794
657.6	15.21	0.372	A₁	0.9794
609.4	16.41	0.107	B₁	0.9794
570.5	17.53	0	A₂	0.9794
548.4	18.24	3.14	A₁	0.9794
507.9	19.69	1.51	B₂	0.9794
462.1	21.64	1.12	B₂	0.9794
456.9	21.89	0.0009	B₁	0.9794
414.5	24.12	1.56	A₁	0.9794
370.7	26.98	0	A₂	0.9794
229.7	43.54	3.12	B₁	0.9794
211.8	47.21	0	A₂	0.9794
163.8	61.04	3.61	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