NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3095	3.231	3.022	A₁	0.9597
3091	3.236	0.0062	A₁	0.9597
3091	3.236	5.386	B₂	0.9597
3083	3.243	1.703	B₂	0.9597
3080	3.247	1.197	A₁	0.9597
3079	3.247	0.1689	B₂	0.9597
3078	3.249	0.0067	A₁	0.9597
3076	3.251	0.0108	B₂	0.9597
3076	3.251	0.047	A₁	0.9597
2867	3.488	7.089	B₁	0.9597
2861	3.496	37.87	A₁	0.9597
1619	6.176	85.19	A₁	0.9691
1604	6.235	42.88	B₂	0.9691
1602	6.24	3.758	A₁	0.9691
1559	6.413	121.8	A₁	0.9691
1558	6.419	2.845	B₂	0.9691
1510	6.624	49.54	B₂	0.9691
1469	6.806	55.62	B₂	0.9691
1438	6.954	12.47	A₁	0.9691
1422	7.032	5.614	B₂	0.9691
1422	7.033	79.15	A₁	0.9691
1403	7.127	0.2843	B₂	0.9691
1401	7.14	22.14	A₁	0.9691
1353	7.389	44.26	B₂	0.9691
1342	7.449	1.036	A₁	0.9691
1342	7.454	88.98	B₂	0.9691
1313	7.619	142.1	A₁	0.9691
1247	8.017	9.683	A₁	0.9691
1237	8.081	5.158	B₂	0.9691
1232	8.116	7.031	A₁	0.9691
1209	8.275	6.199	B₂	0.9691
1180	8.475	18.32	B₂	0.9691
1168	8.562	7.501	B₂	0.9691
1146	8.727	9.314	A₁	0.9691
1124	8.894	0	A₂	0.9691
1099	9.099	3.018	B₂	0.9691
1078	9.28	0.0083	A₁	0.9691
1062	9.413	24.8	B₂	0.9794
1002	9.985	0.9219	B₁	0.9794
998.3	10.02	21.42	A₁	0.9794
981.8	10.19	0.8697	B₁	0.9794
981.2	10.19	0	A₂	0.9794
953.7	10.49	27.18	B₁	0.9794
950.5	10.52	0.4114	B₂	0.9794
948	10.55	10.38	A₁	0.9794
922	10.85	0	A₂	0.9794
853.1	11.72	0	A₂	0.9794
851.5	11.74	76.9	B₁	0.9794
810.9	12.33	0.5001	B₁	0.9794
803.3	12.45	1.213	A₁	0.9794
792.9	12.61	0	A₂	0.9794
782.7	12.78	0.8682	A₁	0.9794
777.1	12.87	0.0878	B₁	0.9794
736.4	13.58	29.67	B₁	0.9794
726.6	13.76	2.877	B₂	0.9794
673.2	14.85	0.8393	A₁	0.9794
668.7	14.95	0	A₂	0.9794
660.8	15.13	0.3488	B₁	0.9794
572.6	17.46	2.142	A₁	0.9794
536.2	18.65	0.7412	B₂	0.9794
512.9	19.5	0	A₂	0.9794
501.2	19.95	0.0001	B₁	0.9794
493.1	20.28	0.1682	B₂	0.9794
490	20.41	0.4827	B₁	0.9794
486.7	20.55	0.0008	A₁	0.9794
442.6	22.59	1.737	B₂	0.9794
398.9	25.07	2.003	A₁	0.9794
371.9	26.89	0	A₂	0.9794
349.3	28.63	4.218	B₂	0.9794
296.3	33.75	4.79	B₁	0.9794
231.3	43.23	0	A₂	0.9794
217.4	45.99	12.39	B₁	0.9794
206.5	48.42	1.313	B₁	0.9794
141.3	70.76	0	A₂	0.9794
84.88	117.8	3.284	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