NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3108	3.217	10.48	A₁	0.9597
3108	3.218	31.06	B₂	0.9597
3087	3.239	11.76	A₁	0.9597
3087	3.239	12.43	B₂	0.9597
3083	3.244	7.877	A₁	0.9597
3080	3.246	0.047	B₂	0.9597
3078	3.249	16.1	A₁	0.9597
3077	3.25	12.64	B₂	0.9597
2828	3.536	160.4	A₁	0.9597
2825	3.54	49.71	B₁	0.9597
1615	6.192	415.7	A₁	0.9691
1566	6.386	20.79	B₂	0.9691
1542	6.486	49.88	A₁	0.9691
1513	6.609	160.8	B₂	0.9691
1511	6.616	14.22	A₁	0.9691
1474	6.786	29.2	B₂	0.9691
1433	6.979	10.21	B₂	0.9691
1418	7.053	4.07	A₁	0.9691
1397	7.158	19.12	B₂	0.9691
1384	7.225	1.469	A₁	0.9691
1363	7.338	32.19	B₂	0.9691
1354	7.387	7.88	A₁	0.9691
1263	7.915	229.2	A₁	0.9691
1245	8.033	29.98	B₂	0.9691
1236	8.091	33.35	A₁	0.9691
1204	8.308	12.57	A₁	0.9691
1200	8.334	29.82	B₂	0.9691
1185	8.437	5.204	B₂	0.9691
1141	8.764	0	A₂	0.9691
1117	8.949	37.17	B₂	0.9691
1110	9.011	17.99	A₁	0.9691
1081	9.254	40.99	A₁	0.9794
1061	9.426	9.346	B₂	0.9794
1034	9.668	0.0003	B₁	0.9794
1024	9.764	0	A₂	0.9794
1020	9.805	0.8325	B₂	0.9794
1016	9.843	2.738	B₁	0.9794
978.8	10.22	0	A₂	0.9794
978.4	10.22	9.907	B₁	0.9794
944.4	10.59	4.588	A₁	0.9794
890.3	11.23	0	A₂	0.9794
838.2	11.93	25.52	B₁	0.9794
803.3	12.45	0.1437	B₂	0.9794
800.8	12.49	0.1298	A₁	0.9794
792.4	12.62	0	A₂	0.9794
768	13.02	64.76	B₁	0.9794
752.7	13.29	0.8972	A₁	0.9794
671.4	14.89	0.3477	B₁	0.9794
601	16.64	2.487	A₁	0.9794
591.5	16.91	0	A₂	0.9794
562.1	17.79	6.345	B₂	0.9794
516.9	19.35	5.422	B₁	0.9794
467	21.41	8.938	A₁	0.9794
464	21.55	8.294	B₂	0.9794
433	23.09	16.58	B₁	0.9794
426.7	23.44	0	A₂	0.9794
412.7	24.23	0.0772	B₂	0.9794
411.5	24.3	0.0939	A₁	0.9794
284.6	35.14	0	A₂	0.9794
277.1	36.09	1.673	B₁	0.9794
189.2	52.85	15.45	B₁	0.9794
147.7	67.69	0	A₂	0.9794
130.5	76.62	4.935	B₁	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