NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1898	5.269	1.202	A	0.9097
1878	5.326	0.4654	A	0.9097
1825	5.479	2.952	A	0.9097
1765	5.666	8.617	A	0.9097
1759	5.687	4.567	A	0.9097
1698	5.888	14.64	A	0.9523
1689	5.922	40.83	A	0.9523
1590	6.289	18.24	A	0.9523
1556	6.428	140.8	A	0.9523
1527	6.549	15.25	A	0.9523
1487	6.724	2.068	A	0.9523
1477	6.771	18.21	A	0.9523
1464	6.83	60.23	A	0.9523
1443	6.932	13.85	A	0.9523
1422	7.034	22.56	A	0.9523
1414	7.072	15.41	A	0.9523
1391	7.191	0.6089	A	0.9523
1373	7.285	2.49	A	0.9523
1355	7.382	3.836	A	0.9523
1325	7.547	42.22	A	0.9523
1308	7.646	0.3544	A	0.9523
1290	7.755	36.22	A	0.9523
1248	8.016	23.32	A	0.9523
1243	8.045	13.43	A	0.9523
1224	8.169	117.5	A	0.9523
1191	8.397	10.16	A	0.9523
1181	8.466	33.24	A	0.9523
1151	8.687	10.92	A	0.9523
1141	8.767	3.534	A	0.9523
1112	8.995	51.04	A	0.9523
1066	9.381	102.2	A	0.9523
1016	9.844	16.91	A	0.9563
987.7	10.12	20.21	A	0.9563
964.4	10.37	41.39	A	0.9563
933.5	10.71	203.4	A	0.9563
900	11.11	48.65	A	0.9563
861.4	11.61	24.84	A	0.9563
822.6	12.16	20.19	A	0.9563
787.6	12.7	276.7	A	0.9563
769.5	13	37.81	A	0.9563
752.9	13.28	0.3366	A	0.9563
749.7	13.34	4.529	A	0.9563
733.2	13.64	0.1219	A	0.9563
718.5	13.92	77.55	A	0.9563
713.3	14.02	1.149	A	0.9563
689.2	14.51	0.4897	A	0.9563
671.3	14.9	0.1796	A	0.9563
669.2	14.94	10.56	A	0.9563
630.4	15.86	5.428	A	0.9563
616.1	16.23	33.36	A	0.9563
613.3	16.31	0.1889	A	0.9563
601.1	16.64	0.15	A	0.9563
586.8	17.04	11.88	A	0.9563
576.7	17.34	24.74	A	0.9563
575.8	17.37	95.78	A	0.9563
571.7	17.49	126.8	A	0.9563
549.1	18.21	11.03	A	0.9563
531.3	18.82	40.49	A	0.9563
531.1	18.83	40.37	A	0.9563
519.1	19.27	63.36	A	0.9563
509.6	19.62	0.0954	A	0.9563
506.1	19.76	0.586	A	0.9563
504.3	19.83	37.92	A	0.9563
479.8	20.84	374	A	0.9563
478	20.92	6.643	A	0.9563
465.3	21.49	484.9	A	0.9563
459.9	21.74	1.333	A	0.9563
447.8	22.33	74.75	A	0.9563
437.8	22.84	0.3271	A	0.9563
431.9	23.16	49.57	A	0.9563
415.8	24.05	8.406	A	0.9563
402.3	24.86	264.9	A	0.9563
390.3	25.62	4.014	A	0.9563
379.7	26.34	67.61	A	0.9563
370.7	26.97	0.0517	A	0.9563
362.9	27.56	0.1122	A	0.9563
357.7	27.96	0.0886	A	0.9563
349.7	28.59	41.41	A	0.9563
337.6	29.62	122.2	A	0.9563
329.4	30.35	2.038	A	0.9563
298.5	33.5	0.5187	A	0.9563
276.1	36.22	2.236	A	0.9563
253.2	39.49	1.887	A	0.9563
237.7	42.07	0.8778	A	0.9563
210.5	47.52	11.56	A	0.9563
184.2	54.28	2.092	A	0.9563
172.9	57.83	9.281	A	0.9563
171.3	58.38	6.881	A	0.9563
160.9	62.14	7.88	A	0.9563
153.4	65.19	0.0302	A	0.9563
130.5	76.65	0.2168	A	0.9563
81.78	122.3	0.1774	A	0.9563
70.84	141.2	0.2297	A	0.9563
55.46	180.3	0.0608	A	0.9563
39.75	251.5	1.076	A	0.9563
3.284	3045	2.005	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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