NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1856	5.388	4.4	B₂	0.9097
1854	5.393	0.767	A₁	0.9097
1838	5.442	0	A₂	0.9097
1823	5.486	0.386	B₁	0.9097
1801	5.553	4.77	B₂	0.9097
1793	5.578	0.288	A₁	0.9097
1653	6.05	4.82	A₁	0.9691
1470	6.803	0	A₂	0.9691
1429	6.997	24.6	B₁	0.9691
1416	7.061	10.8	B₂	0.9691
1412	7.08	3.87	A₁	0.9691
1410	7.094	0	A₂	0.9691
1400	7.142	101	B₁	0.9691
1382	7.234	8.29	A₁	0.9691
1370	7.299	0	A₂	0.9691
1367	7.317	0.305	B₂	0.9691
1342	7.451	69.2	B₂	0.9691
1331	7.513	12	B₁	0.9691
1319	7.582	1.44	A₁	0.9691
1293	7.732	36.4	B₂	0.9691
1277	7.828	59	B₁	0.9691
1256	7.961	0	A₂	0.9691
1250	8.001	0.0163	A₁	0.9691
1237	8.083	11.1	B₁	0.9691
1197	8.357	0	A₂	0.9691
1188	8.419	0.0854	A₁	0.9691
1175	8.509	30.2	B₂	0.9691
1118	8.947	9.4	B₂	0.9691
1086	9.21	0	A₂	0.9691
1070	9.342	9.16	A₁	0.9794
1065	9.393	33.4	B₁	0.9794
972.1	10.29	18.6	B₂	0.9794
942.8	10.61	3.01	A₁	0.9794
931.5	10.74	37.2	B₁	0.9794
901.9	11.09	0	A₂	0.9794
823.6	12.14	0	A₂	0.9794
822.7	12.16	5.56	A₁	0.9794
760.9	13.14	6.56	B₁	0.9794
754.2	13.26	30.6	B₂	0.9794
738.2	13.55	1.55	B₂	0.9794
731.3	13.67	0	A₂	0.9794
729.8	13.7	0.195	B₁	0.9794
714.8	13.99	0.483	A₁	0.9794
708.8	14.11	16	B₂	0.9794
695.5	14.38	8.49	B₁	0.9794
680.4	14.7	0	A₂	0.9794
670.9	14.91	0	A₂	0.9794
647.7	15.44	4.83	B₂	0.9794
616.7	16.22	0.766	B₁	0.9794
606.9	16.48	2.88	A₁	0.9794
591.4	16.91	9.01	B₂	0.9794
567.8	17.61	0.547	B₁	0.9794
559.1	17.89	0	A₂	0.9794
548.7	18.23	1.18	A₁	0.9794
534.1	18.72	93.5	B₂	0.9794
491.9	20.33	7.15	A₁	0.9794
469.9	21.28	21	B₂	0.9794
468.5	21.35	0	A₂	0.9794
456.7	21.89	0.214	A₁	0.9794
452.8	22.08	8.68	A₁	0.9794
451.4	22.15	101	B₁	0.9794
450.3	22.21	0	A₂	0.9794
446.8	22.38	13	B₂	0.9794
444	22.52	8.19	B₁	0.9794
425.9	23.48	126	B₂	0.9794
422.9	23.64	0	A₂	0.9794
422.1	23.69	7.84	B₁	0.9794
419.4	23.84	0	A₂	0.9794
404.9	24.7	6.55	B₁	0.9794
401.4	24.91	1.99	A₁	0.9794
395.7	25.27	0	A₂	0.9794
379.7	26.34	7.48	B₂	0.9794
362.1	27.62	0.875	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	0.106	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:

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