NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1912	5.229	0.16	A₁	0.9097
1904	5.251	1.64	B₂	0.9097
1872	5.341	5.71	A₁	0.9097
1805	5.541	0.641	B₂	0.9097
1554	6.436	1.92	B₂	0.9691
1541	6.487	85.6	A₁	0.9691
1509	6.629	88.4	B₂	0.9691
1486	6.729	1.89	A₁	0.9691
1462	6.838	50.1	A₁	0.9691
1450	6.896	30.8	B₂	0.9691
1399	7.149	3.43	B₂	0.9691
1383	7.232	2.58	B₂	0.9691
1378	7.259	2.43	A₁	0.9691
1344	7.44	6.4	B₂	0.9691
1344	7.442	6.14	A₁	0.9691
1322	7.564	0.0313	A₁	0.9691
1269	7.883	1.11	B₂	0.9691
1260	7.935	1.49	A₁	0.9691
1224	8.168	0.208	B₂	0.9691
1178	8.489	2.1	A₁	0.9691
1167	8.568	1.83	B₂	0.9691
1141	8.762	0.645	B₂	0.9691
1133	8.826	14.1	A₁	0.9691
1091	9.167	0.0273	A₁	0.9691
1081	9.251	0.519	A₁	0.9691
1070	9.344	2.97	B₂	0.9794
1051	9.517	34.2	B₂	0.9794
1035	9.664	28.5	A₁	0.9794
987.9	10.12	6.89	A₁	0.9794
942.1	10.61	7.17	B₂	0.9794
904	11.06	0.413	A₁	0.9794
804.8	12.43	2.72	B₂	0.9794
756.2	13.22	5.03	B₂	0.9794
739.3	13.53	0.248	A₁	0.9794
738.4	13.54	1.12	B₁	0.9794
721	13.87	5.99	A₁	0.9794
713.3	14.02	0.008	B₁	0.9794
700	14.29	0	A₂	0.9794
668.8	14.95	0.0862	B₁	0.9794
630.7	15.85	0	A₂	0.9794
619.4	16.15	0.0048	A₁	0.9794
608.9	16.42	1.1	B₁	0.9794
578.5	17.29	0.0962	B₂	0.9794
572.4	17.47	0.329	B₁	0.9794
564.3	17.72	22.6	A₁	0.9794
552	18.12	10.9	B₂	0.9794
545.4	18.33	1.69	A₁	0.9794
540.9	18.49	0	A₂	0.9794
465.6	21.48	16.6	B₂	0.9794
463.3	21.59	1.61	A₁	0.9794
443.2	22.56	0	A₂	0.9794
443.1	22.57	0.227	B₁	0.9794
439.6	22.75	51.6	A₁	0.9794
434.3	23.03	7.4	B₂	0.9794
432.4	23.13	0.225	B₁	0.9794
418.9	23.87	0	A₂	0.9794
408.9	24.45	26.3	B₂	0.9794
407.4	24.55	17.6	A₁	0.9794
400.1	25	0.0245	B₁	0.9794
392.2	25.5	59	A₁	0.9794
376.7	26.54	43.3	B₂	0.9794
365.1	27.39	0.168	B₁	0.9794
342.1	29.23	0	A₂	0.9794
329.4	30.36	0	A₂	0.9794
328.2	30.47	0.335	B₂	0.9794
319.2	31.32	0.063	B₁	0.9794
311.6	32.09	4.04	A₁	0.9794
293.7	34.04	0.15	B₂	0.9794
254.4	39.31	0.0199	B₁	0.9794
239.8	41.7	0	A₂	0.9794
184	54.35	0.194	B₁	0.9794
142.7	70.09	0	A₂	0.9794
126.9	78.82	0.0628	B₁	0.9794
75.89	131.8	0	A₂	0.9794
57.96	172.5	0.0019	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:

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