NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1859	5.38	0.0505	A	0.9097
1843	5.426	0.389	A	0.9097
1748	5.721	2.902	A	0.9097
1737	5.756	4.549	A	0.9691
1734	5.769	10.25	A	0.9097
1597	6.261	11.56	A	0.9691
1575	6.349	3.609	A	0.9691
1480	6.756	0.4586	A	0.9691
1475	6.781	8.945	A	0.9691
1472	6.794	3.901	A	0.9691
1465	6.827	0.9202	A	0.9691
1438	6.953	33.79	A	0.9691
1415	7.068	0.5972	A	0.9691
1408	7.102	33.26	A	0.9691
1388	7.205	66.3	A	0.9691
1363	7.338	5.277	A	0.9691
1352	7.394	10.53	A	0.9691
1348	7.417	0.5391	A	0.9691
1344	7.438	0.3279	A	0.9691
1314	7.611	32.09	A	0.9691
1299	7.699	1.771	A	0.9691
1248	8.012	36.96	A	0.9691
1244	8.041	3.724	A	0.9691
1194	8.375	2.934	A	0.9691
1181	8.467	2.675	A	0.9691
1167	8.567	4.623	A	0.9691
1144	8.741	5.844	A	0.9691
1100	9.09	5.67	A	0.9691
1096	9.122	22.26	A	0.9691
1091	9.169	58.74	A	0.9691
1074	9.315	0.3496	A	0.9794
1025	9.76	1.123	A	0.9794
1014	9.866	13.43	A	0.9794
1004	9.959	14.58	A	0.9794
981.5	10.19	6.189	A	0.9794
968.7	10.32	6.277	A	0.9794
924.8	10.81	0.2061	A	0.9794
895.1	11.17	17.26	A	0.9794
879.3	11.37	0.3163	A	0.9794
826.5	12.1	7.738	A	0.9794
782.8	12.77	2.727	A	0.9794
763.2	13.1	0.186	A	0.9794
751.1	13.31	6.299	A	0.9794
733.8	13.63	0.5996	A	0.9794
723	13.83	0.2016	A	0.9794
706.3	14.16	0.0472	A	0.9794
698.7	14.31	10.11	A	0.9794
698.3	14.32	0.6833	A	0.9794
684.1	14.62	1.83	A	0.9794
680.4	14.7	1.57	A	0.9794
639.5	15.64	7.981	A	0.9794
635.2	15.74	1.323	A	0.9794
624.1	16.02	1.415	A	0.9794
616.9	16.21	0.2403	A	0.9794
597.8	16.73	13.27	A	0.9794
593.9	16.84	10.59	A	0.9794
548.2	18.24	11.7	A	0.9794
547.9	18.25	12.58	A	0.9794
531.1	18.83	0.9415	A	0.9794
524.4	19.07	3.933	A	0.9794
508.2	19.68	12.12	A	0.9794
507.4	19.71	16.84	A	0.9794
484.7	20.63	14.7	A	0.9794
480.2	20.82	20.18	A	0.9794
475.3	21.04	6.1	A	0.9794
446.1	22.41	17.64	A	0.9794
444.5	22.5	1.008	A	0.9794
440.2	22.72	28.34	A	0.9794
433.3	23.08	74.67	A	0.9794
429.4	23.29	0.1556	A	0.9794
414.5	24.13	1.718	A	0.9794
413.2	24.2	0.0528	A	0.9794
396.3	25.23	26.8	A	0.9794
388.3	25.76	0.9665	A	0.9794
386	25.9	13.64	A	0.9794
377.9	26.46	2.03	A	0.9794
364.6	27.43	11.39	A	0.9794
343.1	29.14	0.3036	A	0.9794
339.5	29.46	1.128	A	0.9794
333.4	29.99	1.06	A	0.9794
325.2	30.75	2.583	A	0.9794
288.4	34.68	0.2302	A	0.9794
272.3	36.72	0.6826	A	0.9794
243.7	41.04	0.0591	A	0.9794
237.9	42.04	2.969	A	0.9794
237.3	42.14	0.6872	A	0.9794
213.1	46.92	1.626	A	0.9794
199.8	50.04	0.3229	A	0.9794
196.4	50.93	3.008	A	0.9794
169	59.16	23.52	A	0.9794
154.7	64.63	45.21	A	0.9794
132.9	75.23	0.0381	A	0.9794
130.5	76.64	0.0238	A	0.9794
85.15	117.4	0.004	A	0.9794
73.3	136.4	0.0097	A	0.9794
51.88	192.8	0.1003	A	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