NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3105	3.22	0.0031	A₁	0.9597
3105	3.221	56.5	B₂	0.9597
3087	3.239	3.54	A₁	0.9597
3087	3.24	0.277	B₂	0.9597
3076	3.251	47.3	A₁	0.9597
3072	3.256	70.6	A₁	0.9597
3070	3.258	20.8	B₂	0.9597
3060	3.268	31	B₂	0.9597
3057	3.271	5	A₁	0.9597
3056	3.273	0.481	A₁	0.9597
3056	3.273	4.61	B₂	0.9597
3053	3.275	4.72	B₂	0.9597
3051	3.277	1.55	A₁	0.9597
1592	6.283	0.061	A₁	0.9691
1585	6.311	11.6	B₂	0.9691
1577	6.342	0.218	B₂	0.9691
1573	6.356	0.21	A₁	0.9691
1566	6.387	31.1	A₁	0.9691
1554	6.435	1.49	B₂	0.9691
1532	6.527	0.0464	A₁	0.9691
1501	6.664	2.85	B₂	0.9691
1494	6.695	0.177	A₁	0.9691
1478	6.766	0.373	B₂	0.9691
1450	6.894	0.355	A₁	0.9691
1449	6.902	2.93	B₂	0.9691
1420	7.04	1.1	B₂	0.9691
1413	7.077	1.95	A₁	0.9691
1394	7.171	1.37	A₁	0.9691
1383	7.232	0.491	B₂	0.9691
1358	7.366	10.5	A₁	0.9691
1344	7.442	0.576	B₂	0.9691
1338	7.477	0.438	A₁	0.9691
1327	7.533	5.18	B₂	0.9691
1307	7.651	2.01	A₁	0.9691
1278	7.826	0.556	B₂	0.9691
1252	7.984	3.04	A₁	0.9691
1221	8.189	0.798	B₂	0.9691
1211	8.258	1.15	B₂	0.9691
1203	8.315	0.0879	A₁	0.9691
1198	8.346	2.78	A₁	0.9691
1190	8.407	8.98	B₂	0.9691
1178	8.489	2.08	B₂	0.9691
1163	8.599	0.136	B₂	0.9691
1149	8.706	0.462	A₁	0.9691
1134	8.821	0.766	B₂	0.9691
1118	8.941	1.64	A₁	0.9691
1112	8.994	0.676	B₂	0.9691
1094	9.137	2.38	A₁	0.9691
1077	9.286	1.51	A₁	0.9794
1066	9.381	0.835	B₂	0.9794
997.7	10.02	0.103	B₂	0.9794
951.5	10.51	0.117	B₁	0.9794
949.2	10.54	0.863	B₁	0.9794
942.1	10.61	0	A₂	0.9794
935.4	10.69	0.377	A₁	0.9794
926.2	10.8	0.256	B₁	0.9794
923.3	10.83	0	A₂	0.9794
878.5	11.38	0.202	B₂	0.9794
875.7	11.42	0	A₂	0.9794
872.4	11.46	0.809	B₁	0.9794
847.1	11.8	0	A₂	0.9794
830.5	12.04	64.8	B₁	0.9794
827.4	12.09	13.9	B₁	0.9794
826.8	12.1	0.282	A₁	0.9794
796.6	12.55	7.61	A₁	0.9794
796	12.56	0	A₂	0.9794
788.1	12.69	0.0095	A₁	0.9794
787.2	12.7	42.1	B₁	0.9794
755.3	13.24	0	A₂	0.9794
751.7	13.3	0.503	B₁	0.9794
741.7	13.48	32.8	B₁	0.9794
721.7	13.86	0.0815	B₂	0.9794
689	14.51	10.4	B₁	0.9794
680.3	14.7	0.259	A₁	0.9794
670.4	14.92	0	A₂	0.9794
624.2	16.02	0	A₂	0.9794
601.2	16.63	0.321	B₁	0.9794
596.2	16.77	0.168	B₂	0.9794
562.6	17.77	3.52	A₁	0.9794
540.8	18.49	0	A₂	0.9794
536.8	18.63	1.82	A₁	0.9794
535.5	18.67	0.64	B₂	0.9794
516.2	19.37	0.0908	B₁	0.9794
496.5	20.14	0.385	B₂	0.9794
494.9	20.21	0.881	A₁	0.9794
492.1	20.32	1.61	B₁	0.9794
470.1	21.27	0.0516	B₁	0.9794
450.7	22.19	0.392	B₂	0.9794
450.5	22.2	0	A₂	0.9794
432.8	23.1	0.493	A₁	0.9794
349.2	28.64	0.015	B₂	0.9794
341.4	29.29	0	A₂	0.9794
316.9	31.56	1.09	B₁	0.9794
305.7	32.71	0.0866	A₁	0.9794
216.5	46.19	0	A₂	0.9794
213.6	46.81	0.597	B₂	0.9794
211.8	47.22	1.59	B₁	0.9794
181.8	55.02	3.47	B₁	0.9794
176.6	56.62	0	A₂	0.9794
126.3	79.15	0.0135	B₁	0.9794
59.57	167.9	0.256	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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