NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1852	5.4	0.945	A	0.9097
1809	5.527	3.46	A	0.9097
1769	5.654	2.59	A	0.9097
1712	5.841	19.7	A	0.9097
1503	6.654	16	A	0.9523
1474	6.783	1.11	A	0.9523
1448	6.908	3.53	A	0.9523
1419	7.049	4.93	A	0.9523
1400	7.143	15.1	A	0.9523
1371	7.296	22.8	A	0.9523
1369	7.305	17.7	A	0.9523
1346	7.428	24.4	A	0.9523
1330	7.518	10.5	A	0.9523
1307	7.649	7.7	A	0.9523
1274	7.85	13.1	A	0.9523
1244	8.037	45	A	0.9523
1234	8.104	0.882	A	0.9523
1225	8.16	15	A	0.9523
1208	8.277	21.6	A	0.9523
1173	8.527	8.84	A	0.9523
1151	8.685	9.36	A	0.9523
1093	9.149	8.58	A	0.9523
1068	9.364	0.516	A	0.9523
1045	9.569	13.6	A	0.9563
1025	9.753	5.95	A	0.9563
988.4	10.12	16.2	A	0.9563
939	10.65	12.9	A	0.9563
911.8	10.97	11	A	0.9563
854.6	11.7	3.04	A	0.9563
792.3	12.62	0.891	A	0.9563
763.7	13.09	14.6	A	0.9563
759.8	13.16	30	A	0.9563
736.9	13.57	0.275	A	0.9563
730.6	13.69	11.5	A	0.9563
716	13.97	0.85	A	0.9563
698.8	14.31	0.344	A	0.9563
683.4	14.63	1.6	A	0.9563
665.5	15.03	8.58	A	0.9563
641	15.6	3.78	A	0.9563
635.1	15.75	1.34	A	0.9563
618.6	16.16	1	A	0.9563
591.7	16.9	9.57	A	0.9563
575.3	17.38	2.63	A	0.9563
557.4	17.94	6.45	A	0.9563
548.4	18.23	73.4	A	0.9563
527.3	18.96	17.7	A	0.9563
517.3	19.33	26.3	A	0.9563
508.3	19.67	3.97	A	0.9563
504.8	19.81	0.459	A	0.9563
498	20.08	0.795	A	0.9563
483.7	20.67	8.6	A	0.9563
476.3	21	5.95	A	0.9563
462.8	21.61	6.89	A	0.9563
459.2	21.78	9.78	A	0.9563
457.5	21.86	1.13	A	0.9563
446.2	22.41	3.53	A	0.9563
440.5	22.7	1.28	A	0.9563
400.3	24.98	0.361	A	0.9563
386	25.91	0.614	A	0.9563
374.3	26.71	0.339	A	0.9563
357.9	27.94	0.389	A	0.9563
328.2	30.46	0.296	A	0.9563
293.2	34.11	0.265	A	0.9563
278.7	35.88	0.149	A	0.9563
236.2	42.34	0.109	A	0.9563
205.2	48.74	0.0707	A	0.9563
183.2	54.59	0.0339	A	0.9563
110	90.93	0.0037	A	0.9563
87.89	113.8	0.038	A	0.9563

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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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