NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3110	3.216	0.925	A₁	0.9595
3096	3.23	0.0114	A₁	0.9595
3096	3.23	2.91	B₂	0.9595
3087	3.24	0.262	B₂	0.9595
3084	3.243	0.126	A₁	0.9595
3083	3.243	0.0733	A₁	0.9595
3081	3.245	0.129	B₂	0.9595
3081	3.246	0.547	A₁	0.9595
3079	3.248	3.19	B₂	0.9595
1592	6.283	2.8	A₁	0.9523
1534	6.518	0.904	B₂	0.9523
1520	6.581	19.5	A₁	0.9523
1514	6.605	204	B₂	0.9523
1485	6.732	6.5	A₁	0.9523
1462	6.841	2.32	B₂	0.9523
1443	6.93	30.1	A₁	0.9523
1426	7.013	25.8	A₁	0.9523
1422	7.033	5.85	B₂	0.9523
1403	7.126	43	B₂	0.9523
1380	7.247	0.224	A₁	0.9523
1355	7.382	5.11	B₂	0.9523
1330	7.52	112	B₂	0.9523
1324	7.555	4.02	A₁	0.9523
1268	7.886	23.2	B₂	0.9523
1247	8.018	77.9	A₁	0.9523
1237	8.085	17.8	A₁	0.9523
1226	8.159	0.105	B₂	0.9523
1207	8.287	16.6	B₂	0.9523
1184	8.445	8.08	B₂	0.9523
1151	8.692	1.7	B₂	0.9523
1142	8.76	0.186	A₁	0.9523
1130	8.852	2.76	B₂	0.9523
1119	8.939	5.75	A₁	0.9523
1074	9.311	7.84	A₁	0.9523
1011	9.895	0.0004	B₁	0.9563
996	10.04	0	A₂	0.9563
990.6	10.09	50.4	A₁	0.9563
989.3	10.11	0.145	B₁	0.9563
976.3	10.24	24.8	B₂	0.9563
942.8	10.61	0	A₂	0.9563
925.9	10.8	0	A₂	0.9563
917.1	10.9	35.7	B₁	0.9563
846	11.82	60.1	B₁	0.9563
816.1	12.25	1.86	A₁	0.9563
811.4	12.32	0	A₂	0.9563
798.7	12.52	2.12	B₁	0.9563
795.1	12.58	6.09	A₁	0.9563
761.5	13.13	2.27	B₁	0.9563
739.1	13.53	1.86	B₂	0.9563
688.1	14.53	41.7	B₁	0.9563
666	15.02	1.8	A₁	0.9563
648.2	15.43	0	A₂	0.9563
583.3	17.14	0.015	A₁	0.9563
563.8	17.74	2.34	B₁	0.9563
550.4	18.17	2.85	B₂	0.9563
493.7	20.26	0.145	B₂	0.9563
493.6	20.26	2.54	A₁	0.9563
489.7	20.42	0	A₂	0.9563
475.1	21.05	5.97	B₁	0.9563
472.6	21.16	0.178	B₁	0.9563
457.5	21.86	0.361	B₂	0.9563
402.2	24.87	0.536	A₁	0.9563
345.9	28.91	0.0115	B₂	0.9563
336	29.76	0	A₂	0.9563
252.2	39.65	2.95	B₁	0.9563
213.2	46.91	0	A₂	0.9563
196.3	50.95	10.2	B₁	0.9563
140.3	71.26	0	A₂	0.9563
100.5	99.48	0.0002	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G scfcyc=256 freq
# guess=check geom=check

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