NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3106	3.22	9.314	B_U	0.9597
3106	3.22	0	A_G	0.9597
3081	3.245	0	A_G	0.9597
3081	3.245	62.63	B_U	0.9597
3056	3.272	0	A_G	0.9597
3056	3.272	46.75	B_U	0.9597
3053	3.276	0	A_G	0.9597
3053	3.276	4.288	B_U	0.9597
3035	3.295	0	A_G	0.9597
3035	3.295	68.14	B_U	0.9597
1621	6.17	0	A_G	0.9691
1605	6.232	0	A_G	0.9691
1603	6.238	34.6	B_U	0.9691
1597	6.261	39.96	B_U	0.9691
1564	6.394	0	A_G	0.9691
1510	6.623	0	A_G	0.9691
1504	6.647	18.45	B_U	0.9691
1484	6.74	19.3	B_U	0.9691
1434	6.972	0	A_G	0.9691
1425	7.019	6.48	B_U	0.9691
1423	7.026	0	A_G	0.9691
1384	7.225	0	A_G	0.9691
1381	7.243	58.79	B_U	0.9691
1353	7.39	0	A_G	0.9691
1343	7.447	3.983	B_U	0.9691
1305	7.661	5.556	B_U	0.9691
1304	7.667	0	A_G	0.9691
1234	8.103	0	A_G	0.9691
1230	8.129	0.4205	B_U	0.9691
1218	8.211	0	A_G	0.9691
1208	8.277	11.37	B_U	0.9691
1182	8.457	6.544	B_U	0.9691
1143	8.747	0	A_G	0.9691
1132	8.836	1.887	B_U	0.9691
1125	8.886	0	A_G	0.9691
1083	9.237	12.06	B_U	0.9794
1057	9.463	0	A_G	0.9794
1050	9.524	3.651	B_U	0.9794
1038	9.637	0	A_G	0.9794
982.1	10.18	0.1207	A_U	0.9794
981.6	10.19	0	B_G	0.9794
969.2	10.32	0	B_G	0.9794
967.3	10.34	2.209	A_U	0.9794
944.7	10.59	1.423	A_U	0.9794
944.2	10.59	0	B_G	0.9794
906	11.04	4.681	B_U	0.9794
887.2	11.27	0	A_G	0.9794
857.4	11.66	16.1	B_U	0.9794
852.4	11.73	48.6	A_U	0.9794
851.9	11.74	0	B_G	0.9794
835.3	11.97	0	B_G	0.9794
790.6	12.65	37.75	A_U	0.9794
778.8	12.84	0	A_G	0.9794
776.5	12.88	28.45	A_U	0.9794
771.9	12.96	0	B_G	0.9794
690.3	14.49	0	B_G	0.9794
676.5	14.78	0	A_G	0.9794
674.1	14.83	14.66	B_U	0.9794
602.6	16.59	0.0133	A_U	0.9794
582	17.18	0.9966	B_U	0.9794
570.2	17.54	0	A_G	0.9794
566.9	17.64	1.238	A_U	0.9794
538.1	18.58	6.648	B_U	0.9794
520.3	19.22	0	B_G	0.9794
492.7	20.3	8.323	B_U	0.9794
480.4	20.82	0	B_G	0.9794
479.4	20.86	0	A_G	0.9794
435.9	22.94	0.0001	A_U	0.9794
400.9	24.94	0	B_G	0.9794
383	26.11	0	A_G	0.9794
287.7	34.75	1.966	A_U	0.9794
287.1	34.83	0	A_G	0.9794
247.6	40.4	4.383	A_U	0.9794
189.4	52.8	0	B_G	0.9794
173.5	57.63	4.723	B_U	0.9794
150.4	66.49	0	B_G	0.9794
91.01	109.9	3.986	A_U	0.9794
60.12	166.3	0.6531	A_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