NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1828	5.469	0	A_G	0.9097
1828	5.471	8.675	B_U	0.9097
1563	6.398	0	A_G	0.9691
1549	6.456	7.383	B_U	0.9691
1544	6.478	0	A_G	0.9691
1528	6.545	12.91	B_U	0.9691
1525	6.556	0	A_G	0.9691
1523	6.567	10.91	B_U	0.9691
1519	6.585	0	A_G	0.9691
1512	6.612	13.1	B_U	0.9691
1454	6.875	14.26	B_U	0.9691
1453	6.884	0	A_G	0.9691
1451	6.892	0	A_G	0.9691
1446	6.918	8.453	B_U	0.9691
1441	6.94	0	A_G	0.9691
1413	7.075	62.61	B_U	0.9691
1389	7.199	0	A_G	0.9691
1377	7.261	37.08	B_U	0.9691
1328	7.53	0	A_G	0.9691
1325	7.55	4.584	B_U	0.9691
1310	7.635	0	A_G	0.9691
1309	7.642	69.3	B_U	0.9691
1283	7.796	0	A_G	0.9691
1271	7.869	28.07	B_U	0.9691
1265	7.908	0	A_G	0.9691
1263	7.915	6.247	B_U	0.9691
1250	8.001	0	A_G	0.9691
1226	8.159	0	A_G	0.9691
1220	8.195	21.83	B_U	0.9691
1178	8.486	33.56	B_U	0.9691
1151	8.687	0	A_G	0.9691
1130	8.847	0	A_G	0.9691
1124	8.897	12.92	B_U	0.9691
1061	9.426	0	A_G	0.9794
1056	9.468	3.826	B_U	0.9794
1038	9.632	0	A_G	0.9794
960.9	10.41	14.32	B_U	0.9794
885.6	11.29	15.84	B_U	0.9794
859	11.64	0	A_G	0.9794
856.2	11.68	19.47	B_U	0.9794
800	12.5	0	A_G	0.9794
779.3	12.83	9.707	B_U	0.9794
777.3	12.86	0	A_G	0.9794
760.2	13.15	0	B_G	0.9794
756	13.23	1.326	A_U	0.9794
746.4	13.4	42.51	B_U	0.9794
737.1	13.57	0	B_G	0.9794
734.6	13.61	0.2133	A_U	0.9794
692.8	14.43	0	B_G	0.9794
676.6	14.78	1.532	A_U	0.9794
645.2	15.5	5.545	B_U	0.9794
624.3	16.02	0	A_G	0.9794
615.5	16.25	0	A_G	0.9794
612.6	16.33	3.598	B_U	0.9794
603.5	16.57	0	B_G	0.9794
593.2	16.86	0.4021	A_U	0.9794
591.9	16.89	0	A_G	0.9794
572.5	17.47	0	A_G	0.9794
563.2	17.75	70.27	B_U	0.9794
552.8	18.09	0	B_G	0.9794
551.4	18.13	9.607	B_U	0.9794
514.1	19.45	0	A_G	0.9794
512.1	19.53	0.3795	A_U	0.9794
496.4	20.15	0	A_G	0.9794
486	20.58	0	B_G	0.9794
473.7	21.11	244	B_U	0.9794
456.9	21.89	0	A_G	0.9794
451.7	22.14	25.08	B_U	0.9794
448.1	22.32	1.472	A_U	0.9794
444.9	22.48	0.515	B_U	0.9794
431.7	23.16	0	B_G	0.9794
420.2	23.8	0	A_G	0.9794
416.4	24.01	1.923	A_U	0.9794
415.9	24.05	33.03	B_U	0.9794
399.6	25.03	0	B_G	0.9794
392.9	25.45	0.0689	A_U	0.9794
389.3	25.69	0	B_G	0.9794
382.9	26.12	4.556	A_U	0.9794
350.6	28.52	1.172	A_U	0.9794
338.5	29.54	0	B_G	0.9794
322	31.05	0	B_G	0.9794
316.5	31.6	0.0387	A_U	0.9794
301.8	33.13	0	A_G	0.9794
294	34.01	5.839	B_U	0.9794
270	37.04	0	A_G	0.9794
261.2	38.28	0	B_G	0.9794
249.6	40.06	0.0007	A_U	0.9794
204.7	48.86	0	B_G	0.9794
199.9	50.03	0	A_G	0.9794
168.7	59.27	0.109	A_U	0.9794
114.6	87.25	0	B_G	0.9794
102.6	97.51	0.0018	A_U	0.9794
90.03	111.1	0.0616	B_U	0.9794
75.14	133.1	0	B_G	0.9794
55.81	179.2	0.0483	A_U	0.9794
29.36	340.6	0.0057	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