NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1673	5.978	0	B₂	0.9523
1643	6.085	93.33	A₁	0.9523
1643	6.085	93.32	B₂	0.9523
1545	6.471	20.75	B₂	0.9523
1545	6.471	20.75	A₁	0.9523
1518	6.586	0	B₂	0.9523
1385	7.22	0	A₁	0.9523
1366	7.318	3.9	B₂	0.9523
1366	7.319	3.902	A₁	0.9523
1301	7.686	0.0873	B₂	0.9523
1301	7.686	0.0868	A₁	0.9523
1280	7.812	24.39	A₁	0.9523
1280	7.812	24.39	B₂	0.9523
1257	7.953	0	A₁	0.9523
1180	8.474	0	A₁	0.9523
1014	9.859	32.23	A₁	0.9563
1014	9.859	32.28	B₂	0.9563
988.1	10.12	0.0002	A₁	0.9563
978.2	10.22	0	B₂	0.9563
948.3	10.54	0	B₂	0.9563
932.8	10.72	22.3	B₂	0.9563
932.7	10.72	22.26	A₁	0.9563
892.4	11.21	280.8	A₁	0.9563
892.3	11.21	280.6	B₂	0.9563
759.9	13.16	49.8	B₂	0.9563
759.9	13.16	49.75	A₁	0.9563
735.9	13.59	0.0001	B₁	0.9563
672.5	14.87	0	A₂	0.9563
672.4	14.87	0	B₁	0.9563
637.3	15.69	0.2147	B₂	0.9563
637.3	15.69	0.2169	A₁	0.9563
616.1	16.23	0	B₁	0.9563
616.1	16.23	0	A₂	0.9563
610.6	16.38	0.0001	A₁	0.9563
605.9	16.5	0.1467	B₁	0.9563
576.4	17.35	159.9	B₂	0.9563
576.4	17.35	159.9	A₁	0.9563
545.5	18.33	0	A₂	0.9563
513.1	19.49	0	A₁	0.9563
482.9	20.71	0	B₂	0.9563
471.7	21.2	26.51	B₁	0.9563
466.1	21.45	0	A₁	0.9563
460.3	21.73	6.066	A₁	0.9563
460.2	21.73	6.062	B₂	0.9563
394	25.38	0	?A	0.9563
394	25.38	0	?A	0.9563
373.7	26.76	0	B₂	0.9563
373	26.81	0	A₂	0.9563
373	26.81	0	B₁	0.9563
356.9	28.02	26.84	A₁	0.9563
356.9	28.02	26.85	B₂	0.9563
294.1	34.01	8.191	A₁	0.9563
294	34.01	8.186	B₂	0.9563
271.7	36.81	24.05	B₁	0.9563
234.8	42.58	0	A₂	0.9563
234.8	42.59	0	B₁	0.9563
162.1	61.71	0	A₂	0.9563
115.5	86.57	0.4337	B₁	0.9563
63.88	156.5	0	A₂	0.9563
63.87	156.6	0	B₁	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:

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