NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3107	3.218	8.978	A₁	0.9597
3106	3.219	33.4	B₂	0.9597
3106	3.219	15.09	A₁	0.9597
3102	3.224	10.02	B₂	0.9597
3098	3.228	3.416	A₁	0.9597
3097	3.229	0.1421	B₂	0.9597
3096	3.23	8.947	A₁	0.9597
3093	3.233	0.0145	B₂	0.9597
3089	3.237	9.128	A₁	0.9597
3088	3.238	0.3504	B₂	0.9597
1582	6.319	117.5	A₁	0.9691
1545	6.471	75	B₂	0.9691
1512	6.613	3.051	A₁	0.9691
1497	6.679	0.0713	B₂	0.9691
1493	6.696	152.2	A₁	0.9691
1462	6.84	52.98	B₂	0.9691
1455	6.873	22.7	A₁	0.9691
1453	6.88	53.33	B₂	0.9691
1425	7.015	156.9	A₁	0.9691
1417	7.059	2.236	B₂	0.9691
1388	7.206	0.9096	A₁	0.9691
1372	7.289	16.98	B₂	0.9691
1367	7.316	0.0018	A₁	0.9691
1318	7.589	11.57	A₁	0.9691
1312	7.625	9.645	B₂	0.9691
1265	7.907	20.5	A₁	0.9691
1214	8.237	30.15	B₂	0.9691
1201	8.327	74.17	B₂	0.9691
1195	8.369	22.35	A₁	0.9691
1174	8.515	14.7	B₂	0.9691
1174	8.521	0.9057	A₁	0.9691
1113	8.988	0.5242	B₂	0.9691
1082	9.244	10.42	B₂	0.9794
1076	9.294	17.45	A₁	0.9794
1054	9.483	23.71	A₁	0.9794
1017	9.835	27.72	B₂	0.9794
1010	9.9	0.0611	B₁	0.9794
1007	9.926	0	A₂	0.9794
1005	9.945	0	A₂	0.9794
990.6	10.09	27.03	A₁	0.9794
978.6	10.22	1.905	B₁	0.9794
958.2	10.44	0.211	B₁	0.9794
954.1	10.48	1.504	B₂	0.9794
930.1	10.75	0	A₂	0.9794
885	11.3	0	A₂	0.9794
880.4	11.36	60.75	A₁	0.9794
821.6	12.17	29.6	B₁	0.9794
790.5	12.65	0	A₂	0.9794
777.6	12.86	8.418	A₁	0.9794
766.2	13.05	108	B₁	0.9794
740.5	13.5	0.141	B₂	0.9794
728.9	13.72	3.391	B₁	0.9794
728	13.74	0	A₂	0.9794
646.4	15.47	0.0831	A₁	0.9794
593.6	16.85	2.919	B₂	0.9794
587	17.03	0	A₂	0.9794
548.5	18.23	8.653	B₁	0.9794
539.9	18.52	1.064	B₂	0.9794
538.6	18.57	2.112	A₁	0.9794
477.2	20.96	1.187	A₁	0.9794
449.7	22.24	0	A₂	0.9794
447.9	22.33	0.0524	B₂	0.9794
424.9	23.53	1.435	B₁	0.9794
403.5	24.78	0.0007	B₁	0.9794
379.7	26.33	0	A₂	0.9794
346.5	28.86	1.667	A₁	0.9794
254.1	39.35	0.7531	B₁	0.9794
223.4	44.76	0	A₂	0.9794
204.7	48.86	0.0173	B₂	0.9794
162.2	61.63	4.981	B₁	0.9794
106.7	93.76	0	A₂	0.9794
92.93	107.6	5.978	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