NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1862	5.37	60.96	B₂	0.9097
1860	5.376	8.486	A₁	0.9097
1743	5.737	117.4	A₁	0.9097
1743	5.737	2.885	B₂	0.9097
1694	5.902	54.1	B₂	0.9691
1693	5.905	54.78	A₁	0.9691
1631	6.13	187.7	B₂	0.9691
1575	6.348	335	B₂	0.9691
1517	6.594	23.5	A₁	0.9691
1458	6.859	325.5	B₂	0.9691
1455	6.874	41.09	A₁	0.9691
1433	6.977	2.999	A₁	0.9691
1416	7.061	1.153	B₂	0.9691
1411	7.085	4.04	A₁	0.9691
1375	7.274	1.825	A₁	0.9691
1372	7.29	0.2473	B₂	0.9691
1340	7.465	1.429	A₁	0.9691
1300	7.69	126.6	B₂	0.9691
1253	7.984	28.49	B₂	0.9691
1246	8.028	17.35	A₁	0.9691
1235	8.097	0.0082	B₂	0.9691
1221	8.191	6.534	A₁	0.9691
1190	8.402	4.976	B₂	0.9691
1139	8.782	4.01	A₁	0.9691
1097	9.114	3.534	A₁	0.9691
1075	9.305	295.2	B₂	0.9794
1018	9.826	172.1	A₁	0.9794
986.6	10.14	34.96	A₁	0.9794
983	10.17	137.8	B₂	0.9794
923.8	10.82	177.6	B₂	0.9794
908.7	11	0.559	A₁	0.9794
840.7	11.9	19.07	B₂	0.9794
771.3	12.96	0.005	B₁	0.9794
756.1	13.23	6.458	A₁	0.9794
711	14.07	197.5	B₂	0.9794
699.6	14.29	0	A₂	0.9794
681.3	14.68	0.0695	B₁	0.9794
664.2	15.06	2.135	A₁	0.9794
653.8	15.3	0	A₂	0.9794
648	15.43	53.91	B₂	0.9794
628.9	15.9	48.16	A₁	0.9794
628.6	15.91	0.9021	B₁	0.9794
617.5	16.19	40.63	A₁	0.9794
588.4	17	0.2315	B₁	0.9794
557.2	17.95	0	A₂	0.9794
543.3	18.41	17.18	B₂	0.9794
506.5	19.74	30.9	A₁	0.9794
494.4	20.23	0.1477	B₁	0.9794
492.1	20.32	0	A₂	0.9794
489.6	20.42	137.7	A₁	0.9794
487.8	20.5	38.43	B₂	0.9794
476.7	20.98	24.31	B₂	0.9794
470.8	21.24	34.27	B₂	0.9794
470.1	21.27	173.5	A₁	0.9794
450.9	22.18	0	A₂	0.9794
443.6	22.54	0.4842	B₁	0.9794
417.5	23.95	11.13	A₁	0.9794
407.1	24.57	7.8	B₂	0.9794
386	25.91	4.36	B₁	0.9794
363.4	27.51	144.7	B₂	0.9794
360.9	27.7	0	A₂	0.9794
335.9	29.77	2.456	B₁	0.9794
304	32.9	0	A₂	0.9794
284.3	35.17	24.76	A₁	0.9794
263.2	38	73.31	B₂	0.9794
253.2	39.49	2.207	B₁	0.9794
250.2	39.98	0	A₂	0.9794
249	40.16	0.456	A₁	0.9794
238.2	41.97	527.3	B₂	0.9794
235.9	42.4	0	A₂	0.9794
227.6	43.93	96.37	A₁	0.9794
224.6	44.52	3.59	B₁	0.9794
191.3	52.26	0.2172	B₁	0.9794
185.5	53.92	0	A₂	0.9794
157.6	63.44	0.4198	B₁	0.9794
151.3	66.08	11.73	B₂	0.9794
96.74	103.4	0	A₂	0.9794
83.93	119.1	0.0274	B₁	0.9794
79.54	125.7	1.046	A₁	0.9794
47.45	210.7	0	A₂	0.9794
36.46	274.3	0.6541	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