NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1856	5.388	4.396	B₂	0.9097
1854	5.393	0.7672	A₁	0.9097
1838	5.442	0	A₂	0.9097
1823	5.486	0.3859	B₁	0.9097
1801	5.553	4.773	B₂	0.9097
1793	5.578	0.288	A₁	0.9097
1653	6.05	4.822	A₁	0.9691
1470	6.803	0	A₂	0.9691
1429	6.997	24.56	B₁	0.9691
1416	7.061	10.83	B₂	0.9691
1412	7.08	3.868	A₁	0.9691
1410	7.094	0	A₂	0.9691
1400	7.142	100.6	B₁	0.9691
1382	7.234	8.293	A₁	0.9691
1370	7.299	0	A₂	0.9691
1367	7.317	0.3047	B₂	0.9691
1342	7.451	69.17	B₂	0.9691
1331	7.513	12.04	B₁	0.9691
1319	7.582	1.436	A₁	0.9691
1293	7.732	36.41	B₂	0.9691
1277	7.828	59.03	B₁	0.9691
1256	7.961	0	A₂	0.9691
1250	8.001	0.0163	A₁	0.9691
1237	8.083	11.14	B₁	0.9691
1197	8.357	0	A₂	0.9691
1188	8.419	0.0854	A₁	0.9691
1175	8.509	30.22	B₂	0.9691
1118	8.947	9.401	B₂	0.9691
1086	9.21	0	A₂	0.9691
1070	9.342	9.161	A₁	0.9794
1065	9.393	33.43	B₁	0.9794
972.1	10.29	18.57	B₂	0.9794
942.8	10.61	3.006	A₁	0.9794
931.5	10.74	37.23	B₁	0.9794
901.9	11.09	0	A₂	0.9794
823.6	12.14	0	A₂	0.9794
822.7	12.16	5.556	A₁	0.9794
760.9	13.14	6.559	B₁	0.9794
754.2	13.26	30.62	B₂	0.9794
738.2	13.55	1.551	B₂	0.9794
731.3	13.67	0	A₂	0.9794
729.8	13.7	0.1946	B₁	0.9794
714.8	13.99	0.4834	A₁	0.9794
708.8	14.11	16.03	B₂	0.9794
695.5	14.38	8.493	B₁	0.9794
680.4	14.7	0	A₂	0.9794
670.9	14.91	0	A₂	0.9794
647.7	15.44	4.833	B₂	0.9794
616.7	16.22	0.7657	B₁	0.9794
606.9	16.48	2.884	A₁	0.9794
591.4	16.91	9.014	B₂	0.9794
567.8	17.61	0.5472	B₁	0.9794
559.1	17.89	0	A₂	0.9794
548.7	18.23	1.177	A₁	0.9794
534.1	18.72	93.51	B₂	0.9794
491.9	20.33	7.145	A₁	0.9794
469.9	21.28	20.96	B₂	0.9794
468.5	21.35	0	A₂	0.9794
456.7	21.89	0.2145	A₁	0.9794
452.8	22.08	8.678	A₁	0.9794
451.4	22.15	100.6	B₁	0.9794
450.3	22.21	0	A₂	0.9794
446.8	22.38	12.96	B₂	0.9794
444	22.52	8.19	B₁	0.9794
425.9	23.48	125.7	B₂	0.9794
422.9	23.64	0	A₂	0.9794
422.1	23.69	7.844	B₁	0.9794
419.4	23.84	0	A₂	0.9794
404.9	24.7	6.553	B₁	0.9794
401.4	24.91	1.99	A₁	0.9794
395.7	25.27	0	A₂	0.9794
379.7	26.34	7.478	B₂	0.9794
362.1	27.62	0.8754	A₁	0.9794
350.8	28.51	0	A₂	0.9794
346.3	28.87	0.0535	B₁	0.9794
311.9	32.06	0	A₂	0.9794
294.5	33.96	0.0177	A₁	0.9794
289.2	34.58	0.1056	B₁	0.9794
234.4	42.66	0.0327	B₂	0.9794
202.5	49.38	0.0173	B₁	0.9794
181.8	55.01	0.0132	A₁	0.9794
170.9	58.52	0.0342	B₂	0.9794
94.04	106.3	0	A₂	0.9794
81.63	122.5	0.0023	A₁	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