NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3105	3.22	0.0031	A₁	0.9597
3105	3.221	56.54	B₂	0.9597
3087	3.239	3.537	A₁	0.9597
3087	3.24	0.2771	B₂	0.9597
3076	3.251	47.33	A₁	0.9597
3072	3.256	70.57	A₁	0.9597
3070	3.258	20.81	B₂	0.9597
3060	3.268	31.01	B₂	0.9597
3057	3.271	4.995	A₁	0.9597
3056	3.273	0.4807	A₁	0.9597
3056	3.273	4.612	B₂	0.9597
3053	3.275	4.721	B₂	0.9597
3051	3.277	1.547	A₁	0.9597
1592	6.283	0.061	A₁	0.9691
1585	6.311	11.57	B₂	0.9691
1577	6.342	0.2177	B₂	0.9691
1573	6.356	0.2103	A₁	0.9691
1566	6.387	31.05	A₁	0.9691
1554	6.435	1.49	B₂	0.9691
1532	6.527	0.0464	A₁	0.9691
1501	6.664	2.846	B₂	0.9691
1494	6.695	0.1767	A₁	0.9691
1478	6.766	0.3734	B₂	0.9691
1450	6.894	0.3547	A₁	0.9691
1449	6.902	2.925	B₂	0.9691
1420	7.04	1.105	B₂	0.9691
1413	7.077	1.948	A₁	0.9691
1394	7.171	1.373	A₁	0.9691
1383	7.232	0.4912	B₂	0.9691
1358	7.366	10.49	A₁	0.9691
1344	7.442	0.5761	B₂	0.9691
1338	7.477	0.4383	A₁	0.9691
1327	7.533	5.179	B₂	0.9691
1307	7.651	2.014	A₁	0.9691
1278	7.826	0.5563	B₂	0.9691
1252	7.984	3.039	A₁	0.9691
1221	8.189	0.798	B₂	0.9691
1211	8.258	1.154	B₂	0.9691
1203	8.315	0.0879	A₁	0.9691
1198	8.346	2.78	A₁	0.9691
1190	8.407	8.983	B₂	0.9691
1178	8.489	2.077	B₂	0.9691
1163	8.599	0.1356	B₂	0.9691
1149	8.706	0.4615	A₁	0.9691
1134	8.821	0.7664	B₂	0.9691
1118	8.941	1.642	A₁	0.9691
1112	8.994	0.6758	B₂	0.9691
1094	9.137	2.381	A₁	0.9691
1077	9.286	1.51	A₁	0.9794
1066	9.381	0.8349	B₂	0.9794
997.7	10.02	0.1031	B₂	0.9794
951.5	10.51	0.1165	B₁	0.9794
949.2	10.54	0.8631	B₁	0.9794
942.1	10.61	0	A₂	0.9794
935.4	10.69	0.3765	A₁	0.9794
926.2	10.8	0.2558	B₁	0.9794
923.3	10.83	0	A₂	0.9794
878.5	11.38	0.2016	B₂	0.9794
875.7	11.42	0	A₂	0.9794
872.4	11.46	0.8091	B₁	0.9794
847.1	11.8	0	A₂	0.9794
830.5	12.04	64.79	B₁	0.9794
827.4	12.09	13.86	B₁	0.9794
826.8	12.1	0.2825	A₁	0.9794
796.6	12.55	7.607	A₁	0.9794
796	12.56	0	A₂	0.9794
788.1	12.69	0.0095	A₁	0.9794
787.2	12.7	42.11	B₁	0.9794
755.3	13.24	0	A₂	0.9794
751.7	13.3	0.5026	B₁	0.9794
741.7	13.48	32.82	B₁	0.9794
721.7	13.86	0.0815	B₂	0.9794
689	14.51	10.38	B₁	0.9794
680.3	14.7	0.2589	A₁	0.9794
670.4	14.92	0	A₂	0.9794
624.2	16.02	0	A₂	0.9794
601.2	16.63	0.3211	B₁	0.9794
596.2	16.77	0.1682	B₂	0.9794
562.6	17.77	3.52	A₁	0.9794
540.8	18.49	0	A₂	0.9794
536.8	18.63	1.818	A₁	0.9794
535.5	18.67	0.6396	B₂	0.9794
516.2	19.37	0.0908	B₁	0.9794
496.5	20.14	0.3846	B₂	0.9794
494.9	20.21	0.8806	A₁	0.9794
492.1	20.32	1.612	B₁	0.9794
470.1	21.27	0.0516	B₁	0.9794
450.7	22.19	0.3923	B₂	0.9794
450.5	22.2	0	A₂	0.9794
432.8	23.1	0.4926	A₁	0.9794
349.2	28.64	0.015	B₂	0.9794
341.4	29.29	0	A₂	0.9794
316.9	31.56	1.094	B₁	0.9794
305.7	32.71	0.0866	A₁	0.9794
216.5	46.19	0	A₂	0.9794
213.6	46.81	0.5967	B₂	0.9794
211.8	47.22	1.586	B₁	0.9794
181.8	55.02	3.469	B₁	0.9794
176.6	56.62	0	A₂	0.9794
126.3	79.15	0.0135	B₁	0.9794
59.57	167.9	0.2562	B₁	0.9794
33.38	299.6	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