NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3114	3.211	4.92	A₁	0.9597
3112	3.213	46.39	B₂	0.9597
3112	3.213	0.7179	A₁	0.9597
3103	3.223	0.016	B₂	0.9597
3092	3.234	33.82	A₁	0.9597
3091	3.235	0.0714	B₂	0.9597
3091	3.236	2.618	A₁	0.9597
3088	3.238	5.742	B₂	0.9597
3088	3.239	0.4179	A₁	0.9597
3083	3.244	0.3278	B₂	0.9597
1596	6.265	100.9	A₁	0.9691
1579	6.333	181.3	B₂	0.9691
1554	6.436	25.47	B₂	0.9691
1534	6.518	79.12	A₁	0.9691
1514	6.603	18.91	B₂	0.9691
1507	6.635	134.4	A₁	0.9691
1463	6.835	1.929	A₁	0.9691
1434	6.976	7.367	B₂	0.9691
1411	7.088	3.232	A₁	0.9691
1410	7.091	178.4	B₂	0.9691
1380	7.246	5.713	A₁	0.9691
1345	7.432	236	B₂	0.9691
1294	7.73	33.61	A₁	0.9691
1292	7.742	28.31	B₂	0.9691
1265	7.904	28.28	A₁	0.9691
1225	8.163	85.1	B₂	0.9691
1195	8.368	13.43	A₁	0.9691
1182	8.463	0.0554	A₁	0.9691
1154	8.666	149.5	B₂	0.9691
1128	8.868	57.79	B₂	0.9691
1087	9.196	0.465	A₁	0.9794
1081	9.255	11.47	A₁	0.9691
1028	9.724	43.28	B₂	0.9794
1027	9.735	24.74	A₁	0.9794
1026	9.747	3.719	B₁	0.9794
1023	9.774	0	A₂	0.9794
1014	9.86	0	A₂	0.9794
997.9	10.02	2.971	B₁	0.9794
983.2	10.17	0	A₂	0.9794
973.7	10.27	83.22	B₂	0.9794
912.1	10.96	6.867	B₁	0.9794
901.1	11.1	0	A₂	0.9794
859.5	11.63	36.94	B₁	0.9794
847.6	11.8	39.95	B₂	0.9794
818.2	12.22	0.4965	A₁	0.9794
783.6	12.76	48.48	B₁	0.9794
776.8	12.87	0	A₂	0.9794
729.2	13.71	0	A₂	0.9794
696.9	14.35	2.578	B₂	0.9794
684.9	14.6	0.0104	A₁	0.9794
658	15.2	35.07	B₁	0.9794
575.3	17.38	77.57	B₂	0.9794
536.6	18.63	1.099	A₁	0.9794
489.9	20.41	0	A₂	0.9794
486.7	20.55	0.4291	B₂	0.9794
422.5	23.67	0.3827	B₂	0.9794
406.8	24.58	4.146	B₁	0.9794
392.5	25.48	0.0581	A₁	0.9794
385.5	25.94	0	A₂	0.9794
374.6	26.69	9.823	B₁	0.9794
340.9	29.34	0	A₂	0.9794
232.5	43.01	0.0423	A₁	0.9794
215.9	46.32	0	A₂	0.9794
190.7	52.44	9.32	B₁	0.9794
100.7	99.33	2.012	B₁	0.9794
55.2	181.1	0	A₂	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