NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1734	5.768	25	A	0.9097
1714	5.836	3.65	A	0.9097
1709	5.853	263	A	0.9097
1664	6.011	0	A	0.9097
1469	6.809	132	A	0.9691
1450	6.895	0.263	A	0.9691
1409	7.099	0	A	0.9691
1363	7.337	0	A	0.9691
1363	7.339	55.9	A	0.9691
1343	7.443	9.79	A	0.9691
1308	7.648	23.6	A	0.9691
1307	7.651	4.57	A	0.9691
1250	8	86.5	A	0.9691
1241	8.056	0.937	A	0.9691
1186	8.434	0.0372	A	0.9691
1168	8.561	0	A	0.9691
1154	8.663	2.81	A	0.9691
1094	9.141	0	A	0.9691
1075	9.306	4.28	A	0.9794
1040	9.612	6.65	A	0.9794
1020	9.806	17.9	A	0.9794
953.5	10.49	9.38	A	0.9794
825.5	12.11	25.9	A	0.9794
753.9	13.26	4.59	A	0.9794
752.6	13.29	0	A	0.9794
724.1	13.81	40.6	A	0.9794
689.4	14.51	103	A	0.9794
682.2	14.66	1.11	A	0.9794
661.6	15.11	28	A	0.9794
652.9	15.32	1.7	A	0.9794
630.3	15.87	0	A	0.9794
621.8	16.08	6.74	A	0.9794
592.3	16.88	0	A	0.9794
567.3	17.63	1.74	A	0.9794
567.3	17.63	32.6	A	0.9794
534.3	18.71	11.6	A	0.9794
522	19.16	0.343	A	0.9794
483.9	20.66	0	A	0.9794
482.3	20.73	26.1	A	0.9794
482	20.75	33.6	A	0.9794
440	22.73	6.74	A	0.9794
434.9	22.99	0	A	0.9794
433.6	23.06	13.1	A	0.9794
408.1	24.5	0	A	0.9794
406.2	24.62	117	A	0.9794
406.1	24.62	0.0722	A	0.9794
358.4	27.9	1.02	A	0.9794
351.6	28.44	0	A	0.9794
323.6	30.9	20.3	A	0.9794
303.6	32.94	47.4	A	0.9794
268.1	37.3	0.0163	A	0.9794
244.9	40.83	0.432	A	0.9794
140.8	71.01	0.369	A	0.9794
127	78.73	0	A	0.9794

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:

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