NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3076	3.251	0.0143	A₁	0.9597
3075	3.252	72.22	B₂	0.9597
3075	3.252	72	A₁	0.9597
3062	3.266	29.96	B₂	0.9597
3062	3.266	30.15	A₁	0.9597
3061	3.267	0.0119	B₂	0.9597
3054	3.274	0.0001	A₁	0.9597
3053	3.276	0.5138	B₂	0.9597
3053	3.276	0.5012	A₁	0.9597
3050	3.279	12.78	B₂	0.9597
3050	3.279	12.82	A₁	0.9597
3049	3.279	0.0067	A₁	0.9597
1554	6.435	0.0004	A₁	0.9691
1553	6.439	10.5	B₂	0.9691
1553	6.439	10.51	A₁	0.9691
1538	6.504	3.385	B₂	0.9691
1538	6.504	3.385	A₁	0.9691
1526	6.553	0	B₂	0.9691
1507	6.634	0.0067	B₂	0.9691
1507	6.634	0.0067	A₁	0.9691
1466	6.823	0	A₁	0.9691
1440	6.944	2.739	B₂	0.9691
1440	6.945	2.739	A₁	0.9691
1436	6.964	0	B₂	0.9691
1397	7.156	0	B₂	0.9691
1376	7.267	0.0047	B₂	0.9691
1376	7.267	0.0049	A₁	0.9691
1359	7.358	1.037	B₂	0.9691
1359	7.358	1.038	A₁	0.9691
1349	7.412	0	B₂	0.9691
1311	7.627	0.1035	B₂	0.9691
1311	7.627	0.1033	A₁	0.9691
1304	7.669	0	A₁	0.9691
1242	8.049	0.5029	A₁	0.9691
1242	8.049	0.5031	B₂	0.9691
1184	8.443	3.688	B₂	0.9691
1184	8.443	3.688	A₁	0.9691
1183	8.454	0.0001	A₁	0.9691
1180	8.471	0.0001	B₂	0.9691
1162	8.606	0.5332	A₁	0.9691
1162	8.606	0.5317	B₂	0.9691
1157	8.641	0	B₂	0.9691
1103	9.064	2.639	B₂	0.9691
1103	9.064	2.635	A₁	0.9691
1080	9.257	0	A₁	0.9794
1058	9.452	2.758	A₁	0.9794
1058	9.452	2.757	B₂	0.9794
1043	9.592	0	B₂	0.9794
943.8	10.6	0.8174	B₁	0.9794
942.4	10.61	0	A₂	0.9794
942.3	10.61	0.0008	B₁	0.9794
911.6	10.97	0.0313	B₂	0.9794
911.6	10.97	0.0313	A₁	0.9794
865.6	11.55	0	A₂	0.9794
865.6	11.55	0.0005	B₁	0.9794
855.8	11.68	94.62	B₁	0.9794
847.4	11.8	0	A₂	0.9794
817.1	12.24	0	A₂	0.9794
817.1	12.24	0	B₁	0.9794
811.5	12.32	0	A₁	0.9794
789.5	12.67	5.615	B₁	0.9794
786	12.72	0.053	B₂	0.9794
785.9	12.72	0.0531	A₁	0.9794
775	12.9	0	A₂	0.9794
775	12.9	0.0001	B₁	0.9794
735.6	13.59	54.45	B₁	0.9794
721.7	13.86	0	B₁	0.9794
721.7	13.86	0	A₂	0.9794
650.2	15.38	0.3829	A₁	0.9794
650.2	15.38	0.3824	B₂	0.9794
635.3	15.74	0	A₁	0.9794
612.8	16.32	11.89	B₁	0.9794
603.3	16.58	0	B₁	0.9794
603.3	16.58	0	A₂	0.9794
570.6	17.53	1.826	B₂	0.9794
570.5	17.53	1.826	A₁	0.9794
565	17.7	0	A₂	0.9794
560.4	17.84	0	B₂	0.9794
504.9	19.81	0	B₁	0.9794
504.9	19.81	0	A₂	0.9794
480.7	20.8	3.082	B₁	0.9794
457.7	21.85	0	A₁	0.9794
450.5	22.2	0	B₂	0.9794
372	26.89	0.2798	B₂	0.9794
371.9	26.89	0.2798	A₁	0.9794
337.4	29.64	0	B₁	0.9794
337.4	29.64	0	A₂	0.9794
308.5	32.41	0.6308	B₂	0.9794
308.5	32.41	0.6309	A₁	0.9794
267.4	37.39	0.9106	B₁	0.9794
255.5	39.14	0	B₁	0.9794
255.5	39.14	0	A₂	0.9794
185.8	53.83	0	A₂	0.9794
108.3	92.35	2.692	B₁	0.9794
92.53	108.1	0	B₁	0.9794
92.5	108.1	0	A₂	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