NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1825	5.478	0	A_G	0.9097
1825	5.48	16.06	B_U	0.9097
1551	6.448	0	A_G	0.9523
1524	6.563	4.152	B_U	0.9523
1515	6.601	0	A_G	0.9523
1512	6.615	5.772	B_U	0.9523
1507	6.638	0	A_G	0.9523
1505	6.645	22.53	B_U	0.9523
1489	6.717	0	A_G	0.9523
1488	6.722	13.75	B_U	0.9523
1436	6.962	0	A_G	0.9523
1432	6.981	8.54	B_U	0.9523
1430	6.995	0	A_G	0.9523
1423	7.026	3.202	B_U	0.9523
1421	7.038	0	A_G	0.9523
1397	7.159	50	B_U	0.9523
1367	7.313	0	A_G	0.9523
1356	7.373	41.8	B_U	0.9523
1308	7.648	0	A_G	0.9523
1306	7.655	2.266	B_U	0.9523
1289	7.756	0	A_G	0.9523
1288	7.766	64.12	B_U	0.9523
1261	7.929	0	A_G	0.9523
1251	7.996	27.71	B_U	0.9523
1237	8.082	0	A_G	0.9523
1237	8.085	1.799	B_U	0.9523
1235	8.099	0	A_G	0.9523
1205	8.297	0	A_G	0.9523
1201	8.328	14.84	B_U	0.9523
1166	8.579	23.87	B_U	0.9523
1132	8.836	0	A_G	0.9523
1114	8.978	0	A_G	0.9523
1105	9.054	16.57	B_U	0.9523
1037	9.646	0	A_G	0.9563
1033	9.682	3.126	B_U	0.9563
1018	9.825	0	A_G	0.9563
950.7	10.52	11.66	B_U	0.9563
878.9	11.38	20.37	B_U	0.9563
855.7	11.69	0	A_G	0.9563
843.7	11.85	17.1	B_U	0.9563
806.8	12.39	0	A_G	0.9563
781.9	12.79	3.062	B_U	0.9563
780.5	12.81	0	A_G	0.9563
777.4	12.86	0	B_G	0.9563
756	13.23	52	B_U	0.9563
746.4	13.4	1.054	A_U	0.9563
727.1	13.75	0	B_G	0.9563
723.4	13.82	0.1421	A_U	0.9563
696.6	14.36	0	B_G	0.9563
680.9	14.69	0.9224	A_U	0.9563
663.1	15.08	2.185	B_U	0.9563
654	15.29	0	A_G	0.9563
650.2	15.38	7.871	B_U	0.9563
636.1	15.72	0	A_G	0.9563
626.1	15.97	0	A_G	0.9563
603.1	16.58	0	B_G	0.9563
599.5	16.68	0.4385	A_U	0.9563
582	17.18	108.4	B_U	0.9563
573	17.45	0	A_G	0.9563
566.5	17.65	0	B_G	0.9563
558.3	17.91	5.709	B_U	0.9563
533.7	18.74	0.551	A_U	0.9563
530	18.87	0	A_G	0.9563
525.2	19.04	167.3	B_U	0.9563
509.8	19.61	0	A_G	0.9563
504.7	19.81	0	B_G	0.9563
489.9	20.41	0	A_G	0.9563
487.8	20.5	1.429	A_U	0.9563
482.2	20.74	0	B_G	0.9563
470	21.28	0.1508	A_U	0.9563
461.3	21.68	0	B_G	0.9563
460.9	21.7	8.555	B_U	0.9563
451.6	22.15	9.302	B_U	0.9563
451.1	22.17	0.4353	A_U	0.9563
443.4	22.55	0	B_G	0.9563
426	23.47	0	A_G	0.9563
423.7	23.6	9.308	B_U	0.9563
402	24.88	0.3593	A_U	0.9563
347.6	28.77	0.4231	A_U	0.9563
336.6	29.71	0	B_G	0.9563
316.6	31.58	0	B_G	0.9563
314.8	31.77	0.0127	A_U	0.9563
300	33.33	0	A_G	0.9563
292.7	34.16	3.685	B_U	0.9563
269	37.17	0	A_G	0.9563
258.8	38.65	0	B_G	0.9563
249.5	40.07	0.0002	A_U	0.9563
203.9	49.05	0	B_G	0.9563
198.4	50.4	0	A_G	0.9563
166	60.23	0.14	A_U	0.9563
114.3	87.51	0	B_G	0.9563
98.73	101.3	0.0124	A_U	0.9563
89.57	111.6	0.073	B_U	0.9563
67.86	147.4	0	B_G	0.9563
55.52	180.1	0.053	A_U	0.9563
27.18	368	0.0158	A_U	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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