NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1709	5.85	0	A_G	0.9691
1707	5.858	1015	B_U	0.9691
1655	6.042	0	A_G	0.9691
1645	6.079	199.4	B_U	0.9691
1534	6.517	0	A_G	0.9691
1492	6.7	0	A_G	0.9691
1487	6.727	21.36	B_U	0.9691
1452	6.888	0	A_G	0.9691
1431	6.986	46.88	B_U	0.9691
1424	7.022	23.66	B_U	0.9691
1382	7.234	0	A_G	0.9691
1379	7.251	7.999	B_U	0.9691
1369	7.303	0	A_G	0.9691
1357	7.37	317	B_U	0.9691
1328	7.533	0	A_G	0.9691
1293	7.731	100.7	B_U	0.9691
1272	7.861	0	A_G	0.9691
1267	7.894	0.0339	B_U	0.9691
1246	8.025	0	A_G	0.9691
1192	8.388	27.68	B_U	0.9691
1192	8.392	0	A_G	0.9691
1181	8.469	20.18	B_U	0.9691
1170	8.547	0	A_G	0.9691
1146	8.727	0	A_G	0.9691
1125	8.889	48.83	B_U	0.9691
1073	9.318	0.3969	B_U	0.9794
1047	9.552	250.2	B_U	0.9794
1034	9.67	0	A_G	0.9794
1011	9.887	0	A_G	0.9794
941.9	10.62	26.41	B_U	0.9794
935.1	10.69	0	A_G	0.9794
891.5	11.22	0	A_G	0.9794
793.1	12.61	17.81	B_U	0.9794
789.8	12.66	0	B_G	0.9794
778.2	12.85	23.01	B_U	0.9794
752.1	13.3	2.977	A_U	0.9794
729.7	13.7	0	A_G	0.9794
727.1	13.75	35.24	B_U	0.9794
722.6	13.84	1.043	A_U	0.9794
683.2	14.64	0	B_G	0.9794
654.6	15.28	0	B_G	0.9794
649	15.41	0	A_G	0.9794
624.3	16.02	193.3	B_U	0.9794
618.4	16.17	21.4	B_U	0.9794
607.6	16.46	0.0026	A_U	0.9794
597.5	16.74	0	A_G	0.9794
583.7	17.13	0	B_G	0.9794
552.2	18.11	0	B_G	0.9794
525.2	19.04	3.283	A_U	0.9794
508.9	19.65	14.26	B_U	0.9794
497.2	20.11	0	A_G	0.9794
478.2	20.91	0	A_G	0.9794
478.2	20.91	0.8352	A_U	0.9794
463.7	21.57	100.9	B_U	0.9794
444.6	22.49	0	A_G	0.9794
425.2	23.52	21.16	B_U	0.9794
424.9	23.53	0	B_G	0.9794
414.4	24.13	15.39	A_U	0.9794
406	24.63	0	A_G	0.9794
405	24.69	15.3	A_U	0.9794
399.5	25.03	0	B_G	0.9794
349.2	28.64	211.3	B_U	0.9794
342	29.24	0	A_G	0.9794
333.9	29.95	6.762	B_U	0.9794
330.3	30.28	0	B_G	0.9794
314.9	31.76	0.1258	A_U	0.9794
285.6	35.01	0	A_G	0.9794
274.8	36.39	27.38	A_U	0.9794
273.5	36.57	0	B_G	0.9794
244.7	40.86	1.108	A_U	0.9794
238.1	41.99	0	A_G	0.9794
217.9	45.88	0	B_G	0.9794
215	46.52	41.16	B_U	0.9794
155.3	64.38	0	B_G	0.9794
114.2	87.59	0	B_G	0.9794
94.48	105.8	1.54	A_U	0.9794
84.57	118.2	1.546	A_U	0.9794
56.04	178.4	1.812	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