NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3101	3.225	10.45	A₁	0.9597
3096	3.23	9.959	A₁	0.9597
3096	3.23	6.274	B₂	0.9597
3090	3.236	2.99	B₂	0.9597
3082	3.244	1.1	A₁	0.9597
3082	3.245	1.277	B₂	0.9597
3077	3.25	0.3006	A₁	0.9597
3077	3.25	0.7086	B₂	0.9597
3076	3.251	2.121	A₁	0.9597
3073	3.254	3.003	B₂	0.9597
3070	3.257	0.0439	A₁	0.9597
3069	3.258	1.914	B₂	0.9597
1602	6.24	10.33	A₁	0.9691
1575	6.35	322.4	A₁	0.9691
1572	6.361	52.42	B₂	0.9691
1563	6.396	1.486	B₂	0.9691
1555	6.43	128.8	A₁	0.9691
1529	6.542	39.64	B₂	0.9691
1512	6.613	76.35	A₁	0.9691
1485	6.736	8.27	B₂	0.9691
1460	6.851	1.448	A₁	0.9691
1447	6.911	0.0774	B₂	0.9691
1440	6.944	13.12	A₁	0.9691
1418	7.052	22.52	B₂	0.9691
1412	7.081	51.69	A₁	0.9691
1388	7.207	350.1	A₁	0.9691
1355	7.379	2.26	B₂	0.9691
1341	7.455	316.4	A₁	0.9691
1334	7.498	409.7	A₁	0.9691
1328	7.529	19.72	B₂	0.9691
1279	7.818	93.52	A₁	0.9691
1258	7.949	16.07	B₂	0.9691
1236	8.091	7.17	B₂	0.9691
1219	8.203	38.66	B₂	0.9691
1205	8.299	140.2	A₁	0.9691
1185	8.44	59.48	B₂	0.9691
1183	8.455	100.6	A₁	0.9691
1165	8.586	31.44	A₁	0.9691
1141	8.762	51.01	B₂	0.9691
1118	8.941	2.748	B₂	0.9691
1083	9.233	29.12	B₂	0.9691
1083	9.233	0.1614	A₁	0.9691
1062	9.416	0.1255	A₁	0.9794
1043	9.591	16.46	A₁	0.9794
1025	9.757	19.15	B₂	0.9794
995.1	10.05	0	A₂	0.9794
988.4	10.12	0.3249	B₁	0.9794
978	10.23	0	A₂	0.9794
960.9	10.41	4.172	B₁	0.9794
935.1	10.69	0.9477	B₁	0.9794
931.3	10.74	1.817	B₂	0.9794
925.9	10.8	5.188	A₁	0.9794
924	10.82	0	A₂	0.9794
915.5	10.92	0	A₂	0.9794
904.3	11.06	16.83	B₁	0.9794
865.9	11.55	0	A₂	0.9794
863.5	11.58	3.9	B₂	0.9794
829.1	12.06	52.58	B₁	0.9794
799.2	12.51	1.38	A₁	0.9794
785	12.74	0	A₂	0.9794
763.3	13.1	5.734	B₁	0.9794
763.2	13.1	1.025	A₁	0.9794
754	13.26	65.42	B₁	0.9794
741.7	13.48	0	A₂	0.9794
721.5	13.86	0	A₂	0.9794
674.4	14.83	5.004	B₂	0.9794
664.4	15.05	5.112	A₁	0.9794
610	16.39	0	A₂	0.9794
608.6	16.43	2.386	B₁	0.9794
594.6	16.82	5.839	A₁	0.9794
579	17.27	3.215	B₂	0.9794
548.2	18.24	4.261	A₁	0.9794
530.9	18.84	0.9054	B₂	0.9794
528.5	18.92	0	A₂	0.9794
472.3	21.17	2.702	B₂	0.9794
454	22.03	2.124	B₁	0.9794
449.3	22.26	2.714	A₁	0.9794
447.2	22.36	10.45	B₁	0.9794
438.5	22.8	0	A₂	0.9794
402.4	24.85	0.4842	B₁	0.9794
313.4	31.91	2.369	B₁	0.9794
304.6	32.83	1.153	B₂	0.9794
284.6	35.13	0.6422	A₁	0.9794
276.3	36.19	0	A₂	0.9794
207.4	48.21	0	A₂	0.9794
168	59.51	3.374	B₁	0.9794
156.1	64.04	0.0807	B₁	0.9794
134.2	74.52	1.593	B₂	0.9794
81.46	122.8	0	A₂	0.9794
58.95	169.6	1.782	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