NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3079	3.247	21.56	A₁	0.9597
3079	3.248	83.39	B₂	0.9597
3078	3.249	2.908	A₁	0.9597
3067	3.26	61.58	A₁	0.9597
3066	3.261	16.73	B₂	0.9597
3066	3.261	25.79	A₁	0.9597
3062	3.266	1.846	B₂	0.9597
3053	3.275	2.066	A₁	0.9597
3053	3.275	2.678	B₂	0.9597
3050	3.279	2.318	B₂	0.9597
3049	3.28	11.25	A₁	0.9597
3049	3.28	0.9154	B₂	0.9597
3045	3.284	12.78	A₁	0.9597
3044	3.285	3.942	B₂	0.9597
1634	6.118	0.7062	B₂	0.9691
1633	6.123	3.305	A₁	0.9691
1620	6.174	0.0208	A₁	0.9691
1609	6.215	0.6661	B₂	0.9691
1589	6.295	2.095	A₁	0.9691
1564	6.392	0.079	B₂	0.9691
1562	6.4	1.717	A₁	0.9691
1510	6.621	27.64	B₂	0.9691
1485	6.733	0.8221	A₁	0.9691
1481	6.751	0.0144	B₂	0.9691
1448	6.906	4.811	B₂	0.9691
1443	6.931	0.6133	A₁	0.9691
1425	7.017	0.0856	A₁	0.9691
1411	7.087	0.6996	B₂	0.9691
1389	7.199	0	A₁	0.9691
1384	7.223	0.9763	B₂	0.9691
1371	7.295	5.316	B₂	0.9691
1346	7.43	6.022	A₁	0.9691
1326	7.542	0.6214	B₂	0.9691
1324	7.553	0.9216	A₁	0.9691
1286	7.775	2.256	A₁	0.9691
1268	7.887	2.403	A₁	0.9691
1266	7.897	3.582	B₂	0.9691
1249	8.005	0.224	B₂	0.9691
1232	8.116	6.74	A₁	0.9691
1215	8.23	1.065	B₂	0.9691
1191	8.397	0.9454	A₁	0.9691
1177	8.498	5.145	B₂	0.9691
1174	8.52	0.5033	A₁	0.9691
1155	8.661	0.6232	B₂	0.9691
1147	8.722	0.0499	A₁	0.9691
1141	8.766	4.852	A₁	0.9691
1129	8.856	0.2084	B₂	0.9691
1089	9.181	0	A₁	0.9691
1025	9.759	3.404	B₂	0.9794
1024	9.763	1.213	A₁	0.9794
974.2	10.26	0.4213	B₂	0.9794
968.4	10.33	0	A₂	0.9794
968.2	10.33	0.006	B₁	0.9794
960.4	10.41	0	A₂	0.9794
937.5	10.67	8.306	B₁	0.9794
936.4	10.68	0	A₂	0.9794
902.5	11.08	0.3165	A₁	0.9794
898.6	11.13	6.65	B₁	0.9794
893.6	11.19	0.8103	B₂	0.9794
889.9	11.24	0	A₂	0.9794
880.3	11.36	81.8	B₁	0.9794
859.6	11.63	0	A₂	0.9794
846	11.82	0.464	B₁	0.9794
842.2	11.87	0	A₂	0.9794
841.5	11.88	6.507	B₂	0.9794
802.5	12.46	0.0296	A₁	0.9794
800.2	12.5	0.1342	B₁	0.9794
776.1	12.89	0.1793	B₂	0.9794
775.6	12.89	0	A₂	0.9794
760	13.16	0.4388	B₁	0.9794
750.3	13.33	0	A₂	0.9794
745.5	13.41	0	A₂	0.9794
742.8	13.46	66.2	B₁	0.9794
734.9	13.61	0.4303	A₁	0.9794
661.8	15.11	2.889	B₂	0.9794
658.8	15.18	2.876	B₁	0.9794
633.5	15.79	0	A₁	0.9794
623.5	16.04	5.786	B₂	0.9794
615.9	16.24	1.64	A₁	0.9794
558.5	17.91	0	A₂	0.9794
550	18.18	6.426	B₂	0.9794
545.5	18.33	0	A₂	0.9794
527.7	18.95	0.0443	A₁	0.9794
524.4	19.07	0.4161	B₁	0.9794
478.8	20.89	15.25	B₁	0.9794
466.4	21.44	0	A₂	0.9794
458.4	21.82	0.0216	B₂	0.9794
410.8	24.34	1.736	B₂	0.9794
409.3	24.43	0.6427	B₁	0.9794
396.8	25.2	0	A₂	0.9794
389.5	25.67	0.6202	A₁	0.9794
309.1	32.35	0	A₂	0.9794
290.4	34.44	0.3043	B₁	0.9794
272.2	36.73	0.8199	A₁	0.9794
250.7	39.88	0.5079	B₂	0.9794
221.1	45.22	0.1467	B₁	0.9794
212.9	46.98	0	A₂	0.9794
126.4	79.13	1	B₁	0.9794
111.6	89.57	0.0866	A₁	0.9794
107.6	92.96	0	A₂	0.9794
49.63	201.5	0	A₂	0.9794
47.59	210.1	0.299	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