NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3111	3.214	2.096	A₁	0.9597
3106	3.219	2.847	B₂	0.9597
3105	3.221	0.345	A₁	0.9597
3098	3.228	0.0052	B₂	0.9597
3090	3.236	0.7837	A₁	0.9597
3089	3.238	0.2623	A₁	0.9597
3086	3.24	0.0002	B₂	0.9597
3081	3.245	0.5063	B₂	0.9597
3081	3.246	0.1759	A₁	0.9597
3078	3.249	0.4507	B₂	0.9597
1601	6.247	21.81	A₁	0.9691
1566	6.386	197.6	B₂	0.9691
1547	6.465	109.3	A₁	0.9691
1523	6.567	9.757	B₂	0.9691
1520	6.577	8.278	A₁	0.9691
1505	6.645	10.73	B₂	0.9691
1431	6.988	22.71	B₂	0.9691
1428	7.004	0.0855	A₁	0.9691
1424	7.022	68.13	B₂	0.9691
1416	7.064	2.986	A₁	0.9691
1361	7.346	0.1564	A₁	0.9691
1314	7.611	214.4	B₂	0.9691
1294	7.728	0.1379	A₁	0.9691
1281	7.807	3.622	B₂	0.9691
1255	7.97	33.36	A₁	0.9691
1219	8.202	56.34	B₂	0.9691
1212	8.249	13.15	A₁	0.9691
1172	8.529	2.431	A₁	0.9691
1139	8.783	146.8	B₂	0.9691
1135	8.807	1.657	A₁	0.9691
1129	8.854	0.1357	B₂	0.9691
1085	9.216	0.1353	A₁	0.9691
1048	9.543	4.542	A₁	0.9794
1044	9.576	7.109	B₂	0.9794
998.3	10.02	0.7989	B₁	0.9794
996.4	10.04	0	A₂	0.9794
984.2	10.16	23.87	B₂	0.9794
977.6	10.23	0	A₂	0.9794
965.8	10.35	3.395	B₁	0.9794
952.3	10.5	0	A₂	0.9794
888.2	11.26	6.006	B₁	0.9794
880.3	11.36	0	A₂	0.9794
861.5	11.61	7.422	B₂	0.9794
838.9	11.92	41.9	B₁	0.9794
826.2	12.1	0.0979	A₁	0.9794
763.4	13.1	0	A₂	0.9794
759.7	13.16	0	A₂	0.9794
758.9	13.18	47.12	B₁	0.9794
707.5	14.13	0.7396	B₂	0.9794
699.5	14.3	0.0002	A₁	0.9794
691.1	14.47	29.72	B₁	0.9794
585.8	17.07	45.56	B₂	0.9794
542	18.45	0.7277	A₁	0.9794
538.1	18.59	0	A₂	0.9794
483.1	20.7	3.196	B₂	0.9794
480.2	20.82	0	A₂	0.9794
468.5	21.34	0.0628	B₁	0.9794
428.9	23.32	0.7647	B₂	0.9794
406.6	24.59	7.49	B₁	0.9794
399.4	25.04	0.1509	A₁	0.9794
375.9	26.6	0	A₂	0.9794
238.9	41.86	0.0028	A₁	0.9794
230.6	43.36	0	A₂	0.9794
211.5	47.28	5.633	B₁	0.9794
100.9	99.14	1.167	B₁	0.9794
78.69	127.1	0	A₂	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