NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3099	3.226	0	A_G	0.9597
3099	3.227	45.47	B_U	0.9597
3096	3.23	27.73	A_U	0.9597
3096	3.23	0	B_G	0.9597
3094	3.232	0	A_G	0.9597
3094	3.232	7.212	A_U	0.9597
3085	3.241	0.28	B_U	0.9597
3085	3.241	0	A_G	0.9597
3083	3.243	8.825	B_U	0.9597
3083	3.243	0	B_G	0.9597
2810	3.559	39.54	B_U	0.9597
2797	3.575	0	A_G	0.9597
1603	6.239	0	A_G	0.9691
1579	6.333	407.1	B_U	0.9691
1561	6.405	19.49	A_U	0.9691
1548	6.46	0	A_G	0.9691
1506	6.639	0	B_G	0.9691
1484	6.74	0.054	A_U	0.9691
1463	6.836	621.7	A_U	0.9691
1419	7.046	0	B_G	0.9691
1418	7.051	1.493	B_U	0.9691
1392	7.183	0	B_G	0.9691
1367	7.313	0	A_G	0.9691
1360	7.355	83.07	B_U	0.9691
1353	7.39	28.39	A_U	0.9691
1273	7.855	0	B_G	0.9691
1261	7.931	0	A_G	0.9691
1220	8.198	9.395	B_U	0.9691
1220	8.198	0.977	A_U	0.9691
1207	8.285	0	B_G	0.9691
1187	8.425	2.254	A_U	0.9691
1175	8.509	81.64	A_U	0.9691
1175	8.511	0	A_G	0.9691
1147	8.718	0	A_G	0.9691
1136	8.799	0	B_G	0.9691
1117	8.949	4.279	B_U	0.9691
1105	9.054	9.159	A_U	0.9691
1094	9.144	0	A_G	0.9691
1089	9.179	0	B_G	0.9691
1061	9.423	31.84	B_U	0.9794
1038	9.632	0	A_G	0.9794
1034	9.671	0	A_G	0.9794
1033	9.677	5.098	B_U	0.9794
1020	9.805	0	B_G	0.9794
1009	9.912	0	A_G	0.9794
1008	9.92	0.0347	A_U	0.9794
943.9	10.59	0	B_G	0.9794
933.6	10.71	17.96	B_U	0.9794
930.6	10.75	0.3618	A_U	0.9794
897.4	11.14	10.28	A_U	0.9794
889.4	11.24	140.3	B_U	0.9794
868.7	11.51	0	A_G	0.9794
827.6	12.08	0	A_G	0.9794
814.7	12.28	0	B_G	0.9794
785.6	12.73	11.93	B_U	0.9794
766.8	13.04	0.0746	B_U	0.9794
754.4	13.25	0	A_G	0.9794
715.3	13.98	0	B_G	0.9794
689.6	14.5	15.42	B_U	0.9794
666.8	15	11.22	B_U	0.9794
632.8	15.8	0.659	A_U	0.9794
558	17.92	0	A_G	0.9794
516.1	19.38	0	B_G	0.9794
513.3	19.48	4.433	A_U	0.9794
479.1	20.87	0	B_G	0.9794
474.9	21.06	0.4787	B_U	0.9794
447.8	22.33	0	A_G	0.9794
424.8	23.54	0	A_G	0.9794
398.2	25.11	8.21	B_U	0.9794
382	26.18	0	B_G	0.9794
370.2	27.01	0	A_G	0.9794
366.1	27.32	2.548	A_U	0.9794
317.7	31.47	0.2381	A_U	0.9794
220.9	45.28	9.797	B_U	0.9794
195.2	51.23	0	B_G	0.9794
186.3	53.68	0	A_G	0.9794
129.9	77.01	0.267	A_U	0.9794
76.83	130.2	1.552	B_U	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