NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3071	3.256	0.2253	A₁	0.9597
3071	3.257	84.55	B₂	0.9597
3063	3.265	46.52	A₁	0.9597
3058	3.27	1.988	B₂	0.9597
3058	3.27	31.51	A₁	0.9597
3048	3.281	0.0445	A₁	0.9597
3048	3.281	0.0504	B₂	0.9597
3046	3.283	1.473	B₂	0.9597
2953	3.387	11.15	B₁	0.9597
2923	3.421	17.04	A₁	0.9597
1632	6.128	1.436	A₁	0.9691
1620	6.173	0.1952	B₂	0.9691
1598	6.257	0.9633	A₁	0.9691
1594	6.274	4.198	B₂	0.9691
1508	6.633	1.568	A₁	0.9691
1493	6.699	1.403	B₂	0.9691
1459	6.854	0.6749	A₁	0.9691
1447	6.91	6.426	A₁	0.9691
1433	6.976	4.641	A₁	0.9691
1424	7.022	11.24	B₂	0.9691
1408	7.105	1.452	B₂	0.9691
1359	7.359	0.1409	B₂	0.9691
1354	7.385	0.6497	A₁	0.9691
1308	7.643	4.03	A₁	0.9691
1259	7.944	0.0031	B₂	0.9691
1218	8.208	0.1559	B₂	0.9691
1210	8.263	5	A₁	0.9691
1204	8.305	0.573	A₁	0.9691
1184	8.445	0.0308	B₂	0.9691
1161	8.616	0.1308	B₂	0.9691
1157	8.642	0.4691	A₁	0.9691
1137	8.792	0.532	A₁	0.9691
1131	8.838	0	A₂	0.9691
1059	9.444	5.407	B₂	0.9794
1036	9.649	0.0137	A₁	0.9794
1017	9.83	0.8066	B₂	0.9794
999.6	10	0.2899	B₂	0.9794
975	10.26	0.1401	A₁	0.9794
955.5	10.47	3.848	B₁	0.9794
954.9	10.47	0	A₂	0.9794
943.2	10.6	0	A₂	0.9794
941	10.63	0.0155	B₁	0.9794
888.2	11.26	0	A₂	0.9794
883.3	11.32	5.672	B₁	0.9794
823.3	12.15	52.97	B₁	0.9794
822.4	12.16	0	A₂	0.9794
809	12.36	0.3939	A₁	0.9794
774.4	12.91	0	A₂	0.9794
770.3	12.98	7.182	B₂	0.9794
754	13.26	32.77	B₁	0.9794
706.4	14.16	9.859	B₁	0.9794
691.7	14.46	0.0006	B₂	0.9794
650.9	15.36	0.9197	A₁	0.9794
614.6	16.27	0	A₂	0.9794
587.2	17.03	1.742	A₁	0.9794
564.5	17.71	0	A₂	0.9794
543	18.42	0.0288	B₂	0.9794
516.6	19.36	0.3637	B₂	0.9794
500.9	19.96	1.309	B₁	0.9794
482.7	20.72	0.8794	B₂	0.9794
472.7	21.15	0.6359	B₁	0.9794
433.7	23.06	0.0241	A₁	0.9794
428.2	23.35	0	A₂	0.9794
335	29.85	1.357	A₁	0.9794
287.1	34.83	0	A₂	0.9794
255.7	39.11	1.175	B₁	0.9794
203	49.27	6.068	B₁	0.9794
183.4	54.51	0	A₂	0.9794
97.89	102.2	0.6543	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