NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3106	3.22	0.3794	A₁	0.9597
3106	3.22	0.6322	B₂	0.9597
3097	3.229	0.0295	A₁	0.9597
3097	3.229	0.0734	B₂	0.9597
3089	3.238	1.745	A₁	0.9597
3089	3.238	0.1015	B₂	0.9597
3082	3.244	0.0004	A₁	0.9597
3082	3.245	0.5276	B₂	0.9597
3072	3.255	0.0007	A₁	0.9597
2109	4.742	16.6	A₁	0.9097
1578	6.337	63.33	A₁	0.9691
1562	6.401	1.659	A₁	0.9691
1539	6.499	17.76	B₂	0.9691
1534	6.518	70.87	B₂	0.9691
1500	6.668	2.17	A₁	0.9691
1498	6.675	22.77	B₂	0.9691
1448	6.906	20.05	A₁	0.9691
1436	6.965	9.2	B₂	0.9691
1401	7.136	42.59	B₂	0.9691
1386	7.216	10.31	A₁	0.9691
1356	7.376	9.828	B₂	0.9691
1345	7.432	506.7	B₂	0.9691
1316	7.602	38.42	A₁	0.9691
1283	7.795	0.3369	A₁	0.9691
1259	7.942	0.0114	A₁	0.9691
1249	8.006	44.19	B₂	0.9691
1187	8.422	72.09	B₂	0.9691
1178	8.491	0.2686	A₁	0.9691
1165	8.582	1.274	B₂	0.9691
1144	8.743	0.058	A₁	0.9691
1095	9.134	1.48	B₂	0.9691
1047	9.554	2.341	B₂	0.9794
1042	9.595	0.1814	A₁	0.9794
1034	9.667	0.3149	A₁	0.9794
1009	9.911	0.0319	B₁	0.9794
1007	9.926	0	A₂	0.9794
978	10.22	4.609	B₁	0.9794
972.8	10.28	0	A₂	0.9794
933.9	10.71	9.042	B₁	0.9794
923.6	10.83	5.121	B₂	0.9794
889.7	11.24	0	A₂	0.9794
877.4	11.4	8.137	B₁	0.9794
866.8	11.54	12.43	B₂	0.9794
849	11.78	0.5845	A₁	0.9794
779.5	12.83	35.22	B₁	0.9794
763.3	13.1	0	A₂	0.9794
751.9	13.3	45.06	B₁	0.9794
719.2	13.91	0	A₂	0.9794
684.2	14.62	0.029	A₁	0.9794
638.4	15.66	0.0012	A₁	0.9794
631.3	15.84	8.684	B₁	0.9794
617.3	16.2	2.628	B₂	0.9794
579.5	17.26	0.3957	B₂	0.9794
526.6	18.99	2.651	B₁	0.9794
473.9	21.1	0	A₂	0.9794
455.3	21.96	0.4376	A₁	0.9794
450.9	22.18	0.0014	B₂	0.9794
450.2	22.21	0	A₂	0.9794
417.5	23.95	15.18	B₁	0.9794
381.8	26.19	0.0183	A₁	0.9794
380.6	26.28	0.0526	B₂	0.9794
359.3	27.83	2.509	B₁	0.9794
271.6	36.82	0.1379	B₁	0.9794
224.2	44.59	1.059	A₁	0.9794
218.8	45.71	0	A₂	0.9794
128.8	77.63	4.733	B₂	0.9794
114.5	87.36	0	A₂	0.9794
107.7	92.89	0.036	B₁	0.9794
72.88	137.2	2.847	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