NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1706	5.863	1.17	B₂	0.9691
1704	5.869	7.594	A₁	0.9691
1648	6.066	0.012	B₂	0.9691
1648	6.068	26.75	A₁	0.9691
1619	6.175	98.8	B₂	0.9691
1612	6.205	15.62	A₁	0.9691
1581	6.325	212.2	B₂	0.9691
1477	6.77	6.848	A₁	0.9691
1453	6.882	1.025	B₂	0.9691
1452	6.889	17.06	A₁	0.9691
1416	7.061	13.37	B₂	0.9691
1365	7.326	0.2099	A₁	0.9691
1358	7.365	17.75	B₂	0.9691
1337	7.48	22.65	A₁	0.9691
1314	7.613	88.16	B₂	0.9691
1230	8.133	21.55	A₁	0.9691
1227	8.153	0.0944	B₂	0.9691
1219	8.205	2.055	A₁	0.9691
1206	8.294	20.88	B₂	0.9691
1156	8.65	0.2159	A₁	0.9691
1121	8.924	1.43	B₂	0.9691
1085	9.216	3.875	A₁	0.9794
1057	9.461	147.3	B₂	0.9794
988	10.12	11.02	B₂	0.9794
970.2	10.31	61.45	A₁	0.9794
944.3	10.59	10.57	A₁	0.9794
932.3	10.73	505.3	B₂	0.9794
930.1	10.75	126.8	A₁	0.9794
870.3	11.49	0.118	B₂	0.9794
854.6	11.7	97.88	A₁	0.9794
725.8	13.78	1.164	A₁	0.9794
715.8	13.97	1.524	B₁	0.9794
710.2	14.08	0	A₂	0.9794
675.3	14.81	0.5029	B₂	0.9794
653.6	15.3	3.319	B₁	0.9794
641.6	15.59	0.0183	A₁	0.9794
624.1	16.02	6.63	A₁	0.9794
622.4	16.07	0	A₂	0.9794
621.7	16.08	37.72	B₂	0.9794
587.7	17.02	0.0135	A₁	0.9794
578.7	17.28	0	A₂	0.9794
571.8	17.49	0.635	B₁	0.9794
571.1	17.51	110	B₂	0.9794
566.7	17.65	356.7	B₂	0.9794
561.5	17.81	0.0026	B₁	0.9794
551.5	18.13	0	A₂	0.9794
537.7	18.6	101.1	B₂	0.9794
535.5	18.67	4.847	A₁	0.9794
505.2	19.79	0.7424	B₁	0.9794
491.6	20.34	130.4	B₂	0.9794
484	20.66	3.334	A₁	0.9794
450	22.22	0	A₂	0.9794
429	23.31	106.7	A₁	0.9794
421	23.75	11.43	B₁	0.9794
419.2	23.86	23.46	B₂	0.9794
415.9	24.05	125.2	A₁	0.9794
398.3	25.11	0	A₂	0.9794
392.4	25.48	0.3822	B₁	0.9794
384.4	26.02	26.23	B₂	0.9794
381.5	26.21	425.9	A₁	0.9794
364.4	27.44	37.17	B₂	0.9794
339.8	29.43	2.878	A₁	0.9794
311.4	32.11	0	A₂	0.9794
289.2	34.58	56.14	B₁	0.9794
279.3	35.81	80.16	B₂	0.9794
262.7	38.06	0	A₂	0.9794
262.5	38.09	4.081	B₁	0.9794
228.7	43.72	6.239	A₁	0.9794
199	50.25	0	A₂	0.9794
197.1	50.74	7.872	B₁	0.9794
176.2	56.74	0	A₂	0.9794
158.5	63.08	1.98	B₁	0.9794
132.2	75.62	34.56	B₂	0.9794
102.2	97.86	0.3856	B₁	0.9794
92.98	107.5	0	A₂	0.9794
72.67	137.6	8.218	A₁	0.9794
34.06	293.6	0.1955	B₁	0.9794
32.59	306.8	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