NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3084	3.243	61.03	A₁	0.9597
3082	3.245	79.34	B₂	0.9597
3064	3.263	9.148	A₁	0.9597
3062	3.266	0.2321	B₂	0.9597
3040	3.289	18.7	A₁	0.9597
3036	3.293	193.9	A₁	0.9597
3034	3.295	121.2	B₂	0.9597
3029	3.302	11.78	A₁	0.9597
3021	3.31	23.25	B₂	0.9597
3009	3.323	0.1296	B₂	0.9597
3007	3.326	0.4372	A₁	0.9597
3006	3.327	131.4	B₂	0.9597
1594	6.273	22.89	A₁	0.9691
1578	6.339	4.304	B₂	0.9691
1560	6.409	67.66	A₁	0.9691
1535	6.513	19.37	A₁	0.9691
1533	6.523	194	B₂	0.9691
1497	6.679	0.0065	B₂	0.9691
1490	6.713	0.0214	A₁	0.9691
1475	6.781	61.66	B₂	0.9691
1459	6.855	92.9	B₂	0.9691
1444	6.925	15.06	A₁	0.9691
1421	7.038	4.719	B₂	0.9691
1397	7.157	9.969	A₁	0.9691
1374	7.277	19.64	B₂	0.9691
1366	7.319	28.19	A₁	0.9691
1332	7.509	1.099	B₂	0.9691
1332	7.51	0.4708	A₁	0.9691
1307	7.652	173.9	A₁	0.9691
1279	7.821	448.5	A₁	0.9691
1275	7.841	118.3	B₂	0.9691
1232	8.118	10.14	A₁	0.9691
1231	8.125	61.84	B₂	0.9691
1208	8.278	3.354	A₁	0.9691
1201	8.329	7.377	B₂	0.9691
1175	8.509	69.17	B₂	0.9691
1168	8.562	3.215	A₁	0.9691
1150	8.699	14.03	A₁	0.9691
1128	8.864	47.84	A₁	0.9691
1125	8.891	24.52	B₂	0.9691
1095	9.136	2.323	B₂	0.9691
1078	9.277	0.4877	A₁	0.9691
1061	9.422	40.34	B₂	0.9794
1051	9.517	8.545	A₁	0.9794
1033	9.68	38.81	A₁	0.9794
960.7	10.41	112.1	B₂	0.9794
933.1	10.72	36.22	B₂	0.9794
904.3	11.06	0	A₂	0.9794
895.8	11.16	0.0528	B₁	0.9794
889.2	11.25	0	A₂	0.9794
867.6	11.53	1.91	B₁	0.9794
866.2	11.54	7.209	A₁	0.9794
853.6	11.72	0	A₂	0.9794
820.3	12.19	0	A₂	0.9794
802.3	12.46	0	A₂	0.9794
787.3	12.7	45.64	B₁	0.9794
771.4	12.96	1.528	A₁	0.9794
758.6	13.18	15.25	B₂	0.9794
736.8	13.57	29.4	B₁	0.9794
734.8	13.61	0	A₂	0.9794
720.3	13.88	0	A₂	0.9794
713	14.03	11.79	B₁	0.9794
709.2	14.1	19.3	B₁	0.9794
698.6	14.31	18.97	B₂	0.9794
661.5	15.12	38.87	B₁	0.9794
651.9	15.34	0	A₂	0.9794
640.8	15.61	1.507	A₁	0.9794
619	16.16	0	A₂	0.9794
602.7	16.59	0.9082	B₂	0.9794
558.5	17.9	1.158	B₁	0.9794
555.8	17.99	0	A₂	0.9794
551.9	18.12	7.367	B₂	0.9794
545.1	18.35	1.706	A₁	0.9794
511.9	19.54	0	A₂	0.9794
500.6	19.98	7.713	B₂	0.9794
481.9	20.75	4.502	B₁	0.9794
450.6	22.19	0.9229	A₁	0.9794
423.5	23.61	1.323	B₁	0.9794
402.9	24.82	0	A₂	0.9794
396.6	25.22	0.624	B₂	0.9794
376.7	26.55	7.502	A₁	0.9794
332.7	30.05	12.39	A₁	0.9794
280.4	35.66	0	A₂	0.9794
276.7	36.14	0.8281	B₁	0.9794
252.1	39.66	1.088	B₂	0.9794
196.4	50.91	0.2968	B₁	0.9794
138.5	72.22	0	A₂	0.9794
129.6	77.17	0.5405	B₁	0.9794
68.98	145	0	A₂	0.9794
45.2	221.2	0.0036	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