NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3065	3.263	5.997	A₁	0.9597
3063	3.265	102.9	E₁	0.9597
3063	3.265	102.9	E₁	0.9597
3062	3.266	0	E₂	0.9597
3062	3.266	0	E₂	0.9597
3047	3.282	0	E₂	0.9597
3047	3.282	0	E₂	0.9597
3046	3.283	5.763	E₁	0.9597
3046	3.283	5.763	E₁	0.9597
3045	3.284	0	A₂	0.9597
1620	6.173	0.0003	A₁	0.9691
1618	6.179	1.076	E₁	0.9691
1618	6.179	1.076	E₁	0.9691
1617	6.184	0	E₂	0.9691
1617	6.184	0	E₂	0.9691
1480	6.757	0	A₂	0.9691
1452	6.889	0	E₂	0.9691
1452	6.889	0	E₂	0.9691
1440	6.943	2.7	E₁	0.9691
1440	6.943	2.701	E₁	0.9691
1435	6.97	1.853	A₁	0.9691
1414	7.073	1.878	E₁	0.9691
1414	7.073	1.878	E₁	0.9691
1396	7.161	0	E₂	0.9691
1396	7.161	0	E₂	0.9691
1349	7.413	0	E₂	0.9691
1349	7.413	0	E₂	0.9691
1302	7.682	9.194	E₁	0.9691
1302	7.682	9.195	E₁	0.9691
1230	8.127	1.086	A₁	0.9691
1206	8.289	0	A₂	0.9691
1187	8.427	0.0002	E₁	0.9691
1187	8.427	0.0002	E₁	0.9691
1160	8.617	0	E₂	0.9691
1160	8.617	0	E₂	0.9691
1136	8.805	0	E₂	0.9691
1136	8.805	0	E₂	0.9691
1136	8.805	4.416	E₁	0.9691
1136	8.805	4.416	E₁	0.9691
1069	9.352	0	E₂	0.9794
1069	9.352	0	E₂	0.9794
1030	9.706	1.217	A₁	0.9794
948.8	10.54	0	E₂	0.9794
948.8	10.54	0	E₂	0.9794
940.4	10.63	0.4454	E₁	0.9794
940.4	10.63	0.4454	E₁	0.9794
933.9	10.71	0	A₂	0.9794
918.2	10.89	0	A₂	0.9794
852	11.74	0.0151	E₁	0.9794
852	11.74	0.0151	E₁	0.9794
838.5	11.93	111.9	A₁	0.9794
816.6	12.25	3.463	E₁	0.9794
816.6	12.25	3.463	E₁	0.9794
795.9	12.56	0	E₂	0.9794
795.9	12.56	0	E₂	0.9794
756.6	13.22	0	E₂	0.9794
756.6	13.22	0	E₂	0.9794
743.8	13.44	3.747	E₁	0.9794
743.8	13.44	3.747	E₁	0.9794
659.3	15.17	16.06	E₁	0.9794
659.3	15.17	16.06	E₁	0.9794
636.4	15.71	0	A₂	0.9794
635	15.75	0	E₂	0.9794
635	15.75	0	E₂	0.9794
599.9	16.67	0	E₂	0.9794
599.9	16.67	0	E₂	0.9794
592.6	16.87	0.8035	A₁	0.9794
548.4	18.24	13.15	A₁	0.9794
536.4	18.64	0	E₂	0.9794
536.4	18.64	0	E₂	0.9794
530.8	18.84	0	A₂	0.9794
443.7	22.54	3.445	E₁	0.9794
443.7	22.54	3.445	E₁	0.9794
429.8	23.27	0	E₂	0.9794
429.8	23.27	0	E₂	0.9794
401.3	24.92	2.408	E₁	0.9794
401.3	24.92	2.408	E₁	0.9794
305.8	32.7	0.2214	E₁	0.9794
305.8	32.7	0.2214	E₁	0.9794
276.3	36.19	0	E₂	0.9794
276.3	36.19	0	E₂	0.9794
139.3	71.81	0	E₂	0.9794
139.3	71.81	0	E₂	0.9794
138.2	72.37	4.402	A₁	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