NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1775	5.635	1.15	A₁	0.9097
1772	5.643	7.02	B₂	0.9097
1552	6.445	0.628	B₂	0.9691
1550	6.451	5.25	A₁	0.9691
1474	6.785	0.375	A₁	0.9691
1471	6.798	0.159	A₁	0.9691
1468	6.813	3.08	B₂	0.9691
1455	6.873	4.79	A₁	0.9691
1443	6.932	5.32	B₂	0.9691
1425	7.019	10.9	A₁	0.9691
1377	7.264	28.9	B₂	0.9691
1356	7.373	8.16	B₂	0.9691
1340	7.463	6.27	B₂	0.9691
1312	7.62	3.79	A₁	0.9691
1255	7.969	11.6	B₂	0.9691
1253	7.981	40.7	A₁	0.9691
1236	8.09	4.96	A₁	0.9691
1228	8.143	63.3	B₂	0.9691
1149	8.701	8.4	A₁	0.9691
1145	8.735	3.77	B₂	0.9691
1129	8.854	5.1	A₁	0.9691
1123	8.906	1.26	B₂	0.9691
1065	9.391	13.5	B₂	0.9794
1056	9.47	0.0582	A₁	0.9794
1037	9.642	6.43	A₁	0.9794
946.7	10.56	32.8	B₂	0.9794
930.3	10.75	2.42	A₁	0.9794
788.2	12.69	5.92	A₁	0.9794
785.5	12.73	12.8	B₂	0.9794
759.1	13.17	0.294	B₁	0.9794
742.2	13.47	7.46	B₂	0.9794
733.6	13.63	0	A₂	0.9794
697.7	14.33	0.52	A₁	0.9794
669.7	14.93	0.599	B₁	0.9794
669.7	14.93	0	A₂	0.9794
622.3	16.07	22	B₂	0.9794
610.6	16.38	1.11	B₁	0.9794
608.4	16.44	10	B₂	0.9794
581.2	17.21	0.787	A₁	0.9794
572.4	17.47	2.43	A₁	0.9794
567	17.64	3.62	B₂	0.9794
551.4	18.14	0	A₂	0.9794
530.2	18.86	4.57	A₁	0.9794
527.8	18.94	0.0058	B₁	0.9794
484.5	20.64	0.0134	B₂	0.9794
460.3	21.73	8.36	A₁	0.9794
452	22.12	0	A₂	0.9794
439.1	22.77	0.0201	B₁	0.9794
437.8	22.84	13.3	A₁	0.9794
435.8	22.95	0.862	B₁	0.9794
435.5	22.96	102	B₂	0.9794
425.8	23.48	0	A₂	0.9794
402.8	24.83	3.18	B₂	0.9794
393.2	25.43	0	A₂	0.9794
377.5	26.49	0.0955	B₁	0.9794
360.4	27.75	16.3	B₂	0.9794
340.2	29.39	0	A₂	0.9794
323.5	30.91	0.526	A₁	0.9794
297	33.67	0.007	B₁	0.9794
247.7	40.36	0	A₂	0.9794
229.3	43.62	0.011	A₁	0.9794
215.5	46.41	0.0131	B₁	0.9794
188.6	53.03	0.154	B₁	0.9794
157.6	63.46	0	A₂	0.9794
103.7	96.46	0	A₂	0.9794
41.8	239.2	0.002	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