NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1714	5.836	14.65	A₁	0.9691
1713	5.837	0.3591	B₂	0.9691
1639	6.101	1.103	A₁	0.9691
1571	6.367	0.176	B₂	0.9691
1569	6.372	1.97	A₁	0.9691
1529	6.539	24.26	B₂	0.9691
1520	6.577	14.9	A₁	0.9691
1499	6.672	13.82	B₂	0.9691
1458	6.856	1.892	A₁	0.9691
1447	6.91	11.91	B₂	0.9691
1443	6.931	9.242	A₁	0.9691
1411	7.086	55.08	B₂	0.9691
1398	7.152	0.0912	A₁	0.9691
1379	7.249	8.459	A₁	0.9691
1375	7.271	23.97	B₂	0.9691
1350	7.408	0.2504	B₂	0.9691
1335	7.492	8.681	A₁	0.9691
1315	7.606	3.782	A₁	0.9691
1314	7.613	8.323	B₂	0.9691
1265	7.908	24.28	B₂	0.9691
1241	8.059	15.45	A₁	0.9691
1238	8.078	49.37	B₂	0.9691
1207	8.284	10.34	A₁	0.9691
1173	8.529	5.557	B₂	0.9691
1111	8.997	60.6	B₂	0.9691
1111	8.999	7.728	A₁	0.9691
1075	9.303	16.69	A₁	0.9794
1052	9.505	7.286	B₂	0.9794
1015	9.85	7.673	A₁	0.9794
994.4	10.06	3.593	B₂	0.9794
942.1	10.61	1.838	A₁	0.9794
880.7	11.35	0.9756	A₁	0.9794
874.4	11.44	3.183	B₂	0.9794
814.8	12.27	3.479	A₁	0.9794
796.8	12.55	1.178	B₂	0.9794
782.2	12.78	1.027	B₁	0.9794
749.4	13.34	0	A₂	0.9794
716.9	13.95	0.0001	B₂	0.9794
710.7	14.07	0.0108	B₁	0.9794
675.3	14.81	0	A₂	0.9794
668	14.97	0.1769	A₁	0.9794
658.7	15.18	0.2073	B₁	0.9794
650.4	15.38	3.451	B₂	0.9794
626.2	15.97	33.77	A₁	0.9794
616.8	16.21	0	A₂	0.9794
599.4	16.68	0.2303	A₁	0.9794
591.5	16.91	2.607	A₁	0.9794
588	17.01	0.048	B₁	0.9794
587.4	17.03	4.527	B₂	0.9794
546.1	18.31	3.486	A₁	0.9794
544.2	18.38	0	A₂	0.9794
540.7	18.5	7.003	B₂	0.9794
509.4	19.63	1.116	B₁	0.9794
499.4	20.02	50.8	B₂	0.9794
476.4	20.99	0	A₂	0.9794
464.8	21.51	0.0493	B₁	0.9794
459.7	21.75	0.5137	A₁	0.9794
455.4	21.96	5.105	B₂	0.9794
448.4	22.3	0.4572	B₁	0.9794
391.5	25.54	0.2145	A₁	0.9794
380.6	26.28	0.1253	B₂	0.9794
371.2	26.94	0	A₂	0.9794
333.9	29.95	0	A₂	0.9794
330.8	30.23	0.0042	B₁	0.9794
328.1	30.48	0.0598	B₂	0.9794
308.6	32.4	0.0113	B₁	0.9794
282.4	35.41	7.241	A₁	0.9794
277.1	36.08	0	A₂	0.9794
257.4	38.85	122.8	A₁	0.9794
256.8	38.93	4.045	B₂	0.9794
231.7	43.17	0.0123	B₁	0.9794
231.3	43.23	0	A₂	0.9794
209.3	47.79	0.2635	B₁	0.9794
198.8	50.31	0.5111	B₂	0.9794
181.8	54.99	0	A₂	0.9794
163	61.36	0.204	B₁	0.9794
136.4	73.31	0.0804	A₁	0.9794
118.2	84.57	0	A₂	0.9794
90.05	111	0.0305	B₁	0.9794
77.89	128.4	0	A₂	0.9794
34.5	289.8	0.0627	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