NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3112	3.213	0.0009	A₁	0.9597
3111	3.214	75.29	B₂	0.9597
3110	3.215	42.81	B₁	0.9597
3109	3.216	0	A₂	0.9597
3093	3.233	0.0212	A₁	0.9597
3091	3.236	2.53	B₂	0.9597
3090	3.236	1.75	B₁	0.9597
3088	3.238	0	A₂	0.9597
3073	3.254	0.0092	A₁	0.9597
3072	3.255	68.54	B₁	0.9597
3063	3.265	41.39	B₂	0.9597
3062	3.265	0.0215	A₁	0.9597
3058	3.27	0	A₂	0.9597
3058	3.27	0.9618	B₂	0.9597
1616	6.187	0.2442	B₂	0.9691
1614	6.196	0	A₂	0.9691
1604	6.235	0.0118	A₁	0.9691
1599	6.253	16.46	B₂	0.9691
1591	6.284	0	A₂	0.9691
1588	6.295	1.389	B₁	0.9691
1575	6.349	0.0035	A₁	0.9691
1547	6.466	6.511	B₁	0.9691
1495	6.687	0	A₂	0.9691
1494	6.695	0.0241	A₁	0.9691
1482	6.747	0.0913	B₂	0.9691
1474	6.784	12.89	B₁	0.9691
1449	6.9	0	A₂	0.9691
1438	6.954	45.47	B₁	0.9691
1411	7.089	0.0008	A₁	0.9691
1388	7.206	19.56	B₂	0.9691
1350	7.409	0	A₂	0.9691
1336	7.482	0.0005	B₁	0.9691
1332	7.508	0.0001	A₁	0.9691
1331	7.51	2.363	B₂	0.9691
1310	7.632	0.2922	B₁	0.9691
1295	7.722	0.005	A₁	0.9691
1284	7.787	0	A₂	0.9691
1264	7.91	0	A₂	0.9691
1258	7.948	10.58	B₂	0.9691
1251	7.992	0.0014	A₁	0.9691
1229	8.138	1.768	B₁	0.9691
1217	8.215	0	A₂	0.9691
1200	8.33	1.729	B₁	0.9691
1177	8.495	0.0001	A₁	0.9691
1166	8.577	1.228	B₁	0.9691
1153	8.671	0	A₂	0.9691
1127	8.874	2.179	B₂	0.9691
1115	8.968	1.522	B₂	0.9691
1108	9.026	0.0035	A₁	0.9691
1090	9.175	0.0005	B₁	0.9691
1077	9.282	0	A₂	0.9794
1069	9.357	0.0024	A₁	0.9794
1061	9.421	8.403	B₁	0.9794
1004	9.961	1.42	B₂	0.9794
1004	9.964	0.0004	A₁	0.9794
991.5	10.09	0.0799	B₂	0.9794
958.5	10.43	0.0009	B₂	0.9794
956.1	10.46	0	A₂	0.9794
941.5	10.62	0.5733	A₁	0.9794
936.3	10.68	0.0133	B₂	0.9794
917.9	10.89	0.0019	B₁	0.9794
907.6	11.02	0.5827	A₁	0.9794
870.7	11.49	0	A₂	0.9794
862.3	11.6	0.0228	B₁	0.9794
851.9	11.74	0.0309	B₂	0.9794
848	11.79	0	A₂	0.9794
840.5	11.9	0	A₂	0.9794
818	12.22	0	B₂	0.9794
792.7	12.62	1.455	B₁	0.9794
788.9	12.68	12.78	A₁	0.9794
774.5	12.91	0.0027	A₁	0.9794
754	13.26	0.0509	B₁	0.9794
751.4	13.31	0.0866	B₂	0.9794
750.8	13.32	154.7	A₁	0.9794
750	13.33	0	A₂	0.9794
745.8	13.41	0.515	B₂	0.9794
716.3	13.96	0.0339	B₂	0.9794
694.1	14.41	0.1102	A₁	0.9794
653.7	15.3	0.0018	A₁	0.9794
623.8	16.03	0	A₂	0.9794
620.4	16.12	17.29	B₁	0.9794
616.1	16.23	0	A₂	0.9794
609.7	16.4	0	A₂	0.9794
606	16.5	0.0787	B₂	0.9794
603.7	16.57	0.0043	B₁	0.9794
550	18.18	0.007	B₂	0.9794
536.4	18.64	0	B₂	0.9794
511.9	19.53	1.327	A₁	0.9794
486.8	20.54	0.5879	B₂	0.9794
472.6	21.16	4.108	B₁	0.9794
462.9	21.6	0	A₂	0.9794
443.3	22.56	0	A₁	0.9794
429.2	23.3	0.0642	B₁	0.9794
421.1	23.75	1.46	A₁	0.9794
386	25.91	0	A₂	0.9794
363.6	27.5	0.5282	B₁	0.9794
320.8	31.17	0.0003	B₂	0.9794
305.6	32.72	0.0138	A₁	0.9794
296.1	33.77	0.0876	A₁	0.9794
296	33.79	0	A₂	0.9794
242.5	41.24	0.0022	B₁	0.9794
215	46.52	0.3806	B₂	0.9794
165.7	60.34	0	A₂	0.9794
119.9	83.41	2.485	A₁	0.9794
99.32	100.7	0.0023	B₁	0.9794
74.26	134.7	0.0017	B₂	0.9794
59.1	169.2	0	A₂	0.9794
5.805	1723	0.0048	A₁	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