NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1656	6.039	0.0823	A₁	0.9097
1653	6.049	14.1	B₂	0.9097
1596	6.266	3.342	A₁	0.9691
1592	6.28	0.0883	B₂	0.9691
1526	6.555	26.48	A₁	0.9691
1505	6.646	27.74	A₁	0.9691
1504	6.65	0.0604	B₂	0.9691
1490	6.712	14.09	A₁	0.9691
1479	6.759	4.517	B₂	0.9691
1474	6.783	0	B₂	0.9691
1460	6.849	8.297	A₁	0.9691
1449	6.901	14.52	A₁	0.9691
1441	6.941	5.282	B₂	0.9691
1386	7.215	14.34	B₂	0.9691
1383	7.231	3.41	A₁	0.9691
1365	7.327	2.426	B₂	0.9691
1355	7.38	4.718	B₂	0.9691
1324	7.551	2.2	A₁	0.9691
1312	7.621	75.21	B₂	0.9691
1299	7.697	12.07	A₁	0.9691
1291	7.746	1.508	A₁	0.9691
1284	7.785	10.61	B₂	0.9691
1254	7.973	0.0364	A₁	0.9691
1237	8.087	0.4893	B₂	0.9691
1234	8.104	15.76	A₁	0.9691
1198	8.351	3.046	B₂	0.9691
1160	8.62	36.42	B₂	0.9691
1127	8.875	8.439	A₁	0.9691
1118	8.947	22.31	A₁	0.9691
1080	9.258	16.62	A₁	0.9794
1078	9.277	3.577	B₂	0.9691
1033	9.684	2.073	A₁	0.9794
1030	9.706	1.119	B₂	0.9794
934.4	10.7	29.96	B₂	0.9794
929.5	10.76	0.195	A₁	0.9794
860.3	11.62	0.5432	B₂	0.9794
850.4	11.76	1.885	A₁	0.9794
814.5	12.28	2.828	B₂	0.9794
804.6	12.43	6.483	A₁	0.9794
768.3	13.02	0	A₂	0.9794
767	13.04	0.3304	B₁	0.9794
721.2	13.87	0.0144	A₁	0.9794
715.2	13.98	37.09	B₂	0.9794
702.6	14.23	0	A₂	0.9794
697.3	14.34	0.0908	B₁	0.9794
661.1	15.13	0.3563	B₁	0.9794
656.2	15.24	0	A₂	0.9794
647.3	15.45	9.826	B₂	0.9794
620.7	16.11	0.1838	B₂	0.9794
609.2	16.42	0.8561	B₁	0.9794
604	16.56	0.003	A₁	0.9794
584.1	17.12	0.294	A₁	0.9794
579.3	17.26	1.009	B₂	0.9794
560.6	17.84	0.021	B₁	0.9794
560.5	17.84	36.01	A₁	0.9794
559.5	17.87	0	A₂	0.9794
521.1	19.19	17.35	B₂	0.9794
511.4	19.55	45.81	A₁	0.9794
476.6	20.98	6.527	B₂	0.9794
474.5	21.08	0	A₂	0.9794
470.3	21.26	0.0796	B₁	0.9794
453.2	22.06	0.2537	B₂	0.9794
448.1	22.32	2.338	A₁	0.9794
444	22.52	0	A₂	0.9794
433.4	23.07	0.8715	B₁	0.9794
413.9	24.16	0	A₂	0.9794
395.9	25.26	1.429	A₁	0.9794
392	25.51	0.0149	B₁	0.9794
379.9	26.32	2.441	B₂	0.9794
347.4	28.79	0	A₂	0.9794
319.9	31.26	1.964	A₁	0.9794
318.9	31.36	0.005	B₁	0.9794
292.1	34.24	0	A₂	0.9794
286.4	34.92	0.015	B₂	0.9794
266.4	37.54	0.0979	B₁	0.9794
266.2	37.57	0.2057	A₁	0.9794
229.1	43.65	0.368	B₁	0.9794
225.7	44.31	0.8033	B₂	0.9794
225.6	44.32	19.49	A₁	0.9794
193	51.82	0	A₂	0.9794
166.8	59.97	0.0667	B₁	0.9794
159.2	62.82	0	A₂	0.9794
137.1	72.92	0	A₂	0.9794
131.5	76.05	0	A₂	0.9794
131.5	76.06	0.0145	B₁	0.9794
111	90.12	0.178	A₁	0.9794
102.5	97.59	0.0271	B₁	0.9794
50.48	198.1	265.6	B₂	0.9794
47.34	211.3	0	A₂	0.9794
38.6	259.1	0.0083	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