NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1849	5.409	11.3	A₁	0.9097
1817	5.505	49	B₂	0.9097
1684	5.937	1.22	A₁	0.9097
1683	5.941	31	B₂	0.9097
1613	6.199	6.83	A₁	0.9691
1587	6.3	0.0001	B₂	0.9691
1572	6.362	0.345	A₁	0.9691
1561	6.405	23	B₂	0.9691
1478	6.765	23	A₁	0.9691
1465	6.824	18	B₂	0.9691
1438	6.955	5.09	B₂	0.9691
1437	6.961	0.0383	A₁	0.9691
1407	7.109	47.2	B₂	0.9691
1375	7.275	18.5	A₁	0.9691
1364	7.331	7.21	A₁	0.9691
1348	7.421	62.8	B₂	0.9691
1309	7.641	0.0663	A₁	0.9691
1293	7.732	0.98	B₂	0.9691
1270	7.876	91.5	B₂	0.9691
1236	8.091	8.43	A₁	0.9691
1196	8.364	36.9	A₁	0.9691
1117	8.953	9.39	B₂	0.9691
1086	9.207	24	B₂	0.9691
1067	9.374	11.2	A₁	0.9794
999.6	10	0.0885	A₁	0.9794
986	10.14	5.62	B₂	0.9794
950.4	10.52	7.18	A₁	0.9794
886.4	11.28	6.34	B₂	0.9794
840.9	11.89	12	A₁	0.9794
812.9	12.3	6.5	B₂	0.9794
772.8	12.94	0	A₂	0.9794
748.7	13.36	0.179	B₁	0.9794
726.9	13.76	4.74	A₁	0.9794
673.4	14.85	0.636	B₁	0.9794
665.5	15.03	44.7	B₂	0.9794
656	15.24	9.88	A₁	0.9794
637.5	15.69	0	A₂	0.9794
621.7	16.09	2.09	B₁	0.9794
603.7	16.56	0	A₂	0.9794
596.5	16.76	27.3	A₁	0.9794
587.3	17.03	1.16	B₂	0.9794
561.3	17.82	14.6	A₁	0.9794
551.9	18.12	1.36	B₂	0.9794
528.8	18.91	0.193	B₁	0.9794
523.7	19.1	7.1	B₂	0.9794
512.4	19.52	17.1	A₁	0.9794
476.4	20.99	0	A₂	0.9794
464.7	21.52	106	B₂	0.9794
460.1	21.73	0.0217	B₁	0.9794
455.3	21.97	30	A₁	0.9794
423.3	23.62	0	A₂	0.9794
421	23.75	0.139	B₂	0.9794
408.5	24.48	0.0272	B₁	0.9794
405.1	24.68	0.0011	A₁	0.9794
376.5	26.56	0.227	B₁	0.9794
355.9	28.1	0.0052	A₁	0.9794
343.8	29.09	0	A₂	0.9794
342.7	29.18	0.898	B₂	0.9794
322.9	30.97	0	A₂	0.9794
273.9	36.51	0.126	B₁	0.9794
257.9	38.77	1.14	B₂	0.9794
252.2	39.65	7.56	A₁	0.9794
204.5	48.91	0.0008	B₁	0.9794
198.1	50.48	0	A₂	0.9794
175.5	56.99	0.246	B₁	0.9794
166.6	60.02	0	A₂	0.9794
137.9	72.52	0	A₂	0.9794
132.8	75.33	258	B₂	0.9794
114.3	87.52	0.0486	B₁	0.9794
107.2	93.26	0.0001	A₁	0.9794
59.64	167.7	0	A₂	0.9794
57.19	174.9	0.0004	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:

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