NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1839	5.436	4.54	A₁	0.9097
1839	5.438	15.8	B₂	0.9097
1806	5.538	1.23	A₁	0.9097
1803	5.548	159	B₂	0.9097
1583	6.317	4.27	A₁	0.9691
1557	6.424	13.4	B₂	0.9691
1542	6.486	3.44	B₂	0.9691
1541	6.488	10.1	A₁	0.9691
1481	6.75	7.05	A₁	0.9691
1474	6.785	0.0353	B₂	0.9691
1466	6.82	53.9	B₂	0.9691
1454	6.876	2.27	A₁	0.9691
1449	6.9	14.2	A₁	0.9691
1448	6.904	6.84	B₂	0.9691
1424	7.023	0.504	B₂	0.9691
1420	7.042	0.0087	A₁	0.9691
1409	7.098	15	A₁	0.9691
1389	7.198	51.1	B₂	0.9691
1378	7.257	39.9	B₂	0.9691
1330	7.521	20.9	A₁	0.9691
1304	7.668	267	B₂	0.9691
1297	7.71	2.73	A₁	0.9691
1284	7.786	81	B₂	0.9691
1279	7.82	30.3	A₁	0.9691
1264	7.911	0.547	B₂	0.9691
1218	8.209	2.17	A₁	0.9691
1212	8.253	4.07	B₂	0.9691
1206	8.29	5.18	A₁	0.9691
1187	8.427	11.9	B₂	0.9691
1177	8.499	11	A₁	0.9691
1118	8.941	27.1	B₂	0.9691
1109	9.019	2.12	A₁	0.9691
1062	9.416	10.2	B₂	0.9794
1054	9.489	3.33	A₁	0.9794
1011	9.888	0.498	A₁	0.9794
976.8	10.24	0.0101	B₂	0.9794
920.7	10.86	14.5	A₁	0.9794
904.5	11.06	8.04	B₂	0.9794
897.4	11.14	33.4	A₁	0.9794
872.4	11.46	7.25	B₂	0.9794
798.1	12.53	80.5	B₂	0.9794
793.1	12.61	10.6	A₁	0.9794
763.8	13.09	0.287	B₁	0.9794
756.8	13.21	0	A₂	0.9794
743.6	13.45	0.0409	B₁	0.9794
741.1	13.49	0.0109	A₁	0.9794
737.6	13.56	0	A₂	0.9794
707	14.14	0.609	B₁	0.9794
682.6	14.65	0.0433	A₁	0.9794
655.1	15.26	0.137	B₂	0.9794
634.8	15.75	0.821	B₂	0.9794
631.2	15.84	0.0868	A₁	0.9794
626	15.98	0	A₂	0.9794
613.3	16.3	0.295	B₁	0.9794
604.9	16.53	5.64	B₂	0.9794
601.8	16.62	1.29	A₁	0.9794
598	16.72	2.35	B₁	0.9794
583.9	17.13	0.192	B₂	0.9794
574.3	17.41	0	A₂	0.9794
561.6	17.81	8.82	A₁	0.9794
542.4	18.44	6.02	B₂	0.9794
513.8	19.46	1.21	B₁	0.9794
508.6	19.66	84.5	B₂	0.9794
498.1	20.08	0	A₂	0.9794
474.9	21.06	2.77	A₁	0.9794
471	21.23	52.8	A₁	0.9794
460.4	21.72	18.4	A₁	0.9794
456.2	21.92	187	B₂	0.9794
442.4	22.61	0.0478	B₂	0.9794
437.2	22.87	0	A₂	0.9794
434.2	23.03	0.0676	B₁	0.9794
432.7	23.11	8.32	A₁	0.9794
428.5	23.34	0	A₂	0.9794
421.3	23.74	0.103	B₁	0.9794
418.7	23.88	52.8	B₂	0.9794
411.5	24.3	2.33	B₁	0.9794
400.4	24.97	22.5	B₂	0.9794
391.1	25.57	0	A₂	0.9794
376.5	26.56	0.715	A₁	0.9794
376.4	26.56	1.87	B₁	0.9794
360.8	27.71	0	A₂	0.9794
338.3	29.56	0.323	B₁	0.9794
327.5	30.54	0	A₂	0.9794
291.9	34.26	0	A₂	0.9794
291.2	34.34	0.141	B₁	0.9794
236.6	42.26	0	A₂	0.9794
217.6	45.97	0.0359	B₁	0.9794
216.7	46.14	0.637	B₂	0.9794
192.2	52.02	0.087	A₁	0.9794
155.2	64.45	0.0728	B₁	0.9794
144.3	69.31	0	A₂	0.9794
117.3	85.27	0.0001	B₁	0.9794
87.45	114.4	0.0048	A₁	0.9794
67.02	149.2	0	A₂	0.9794
45.8	218.4	0	A₂	0.9794
25.69	389.3	0.0094	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