NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3131	3.193	0.0144	A₁	0.9597
3131	3.194	0.938	B₂	0.9597
3115	3.211	0.12	A₁	0.9597
3114	3.212	8.32	B₂	0.9597
3108	3.218	0.0375	A₁	0.9597
3107	3.219	12	B₂	0.9597
3103	3.223	6.55	A₁	0.9597
3098	3.228	9.51	A₁	0.9597
3096	3.23	0.0284	B₂	0.9597
3089	3.237	3.07	B₂	0.9597
3087	3.239	2.99	A₁	0.9597
3086	3.24	0.311	B₂	0.9597
1597	6.263	44.6	A₁	0.9691
1586	6.305	26	B₂	0.9691
1553	6.441	59.7	B₂	0.9691
1541	6.488	314	A₁	0.9691
1528	6.543	59.1	A₁	0.9691
1515	6.6	46.6	B₂	0.9691
1495	6.688	24	B₂	0.9691
1492	6.703	60.2	A₁	0.9691
1483	6.741	18.6	B₂	0.9691
1453	6.884	23.1	A₁	0.9691
1435	6.969	0.964	B₂	0.9691
1428	7.001	120	A₁	0.9691
1408	7.105	1.79	A₁	0.9691
1402	7.134	72.4	B₂	0.9691
1368	7.308	184	A₁	0.9691
1347	7.422	37.8	B₂	0.9691
1338	7.472	1.35	A₁	0.9691
1330	7.518	337	A₁	0.9691
1298	7.706	178	B₂	0.9691
1264	7.914	42.8	A₁	0.9691
1248	8.011	67.8	B₂	0.9691
1221	8.193	4.84	A₁	0.9691
1215	8.229	105	B₂	0.9691
1205	8.301	7.79	A₁	0.9691
1181	8.465	14.4	A₁	0.9691
1167	8.57	121	B₂	0.9691
1142	8.755	94.5	B₂	0.9691
1131	8.841	51.1	A₁	0.9691
1113	8.983	3.79	B₂	0.9691
1090	9.178	2.05	A₁	0.9691
1064	9.395	76.6	B₂	0.9794
1041	9.609	0.16	A₁	0.9794
1025	9.753	31.5	A₁	0.9794
1015	9.857	0	A₂	0.9794
1012	9.883	0	A₂	0.9794
1011	9.894	0.357	B₁	0.9794
989.8	10.1	0	A₂	0.9794
978.7	10.22	113	B₂	0.9794
975.9	10.25	1.05	B₁	0.9794
964.1	10.37	0	A₂	0.9794
958.2	10.44	4.31	B₁	0.9794
937.9	10.66	26.8	B₂	0.9794
863.1	11.59	87.1	A₁	0.9794
859.6	11.63	49.4	B₁	0.9794
858	11.65	0	A₂	0.9794
813.2	12.3	0	A₂	0.9794
800.2	12.5	1.29	B₁	0.9794
768.7	13.01	14.8	A₁	0.9794
760.1	13.16	81.6	B₁	0.9794
743.2	13.46	0	A₂	0.9794
738.6	13.54	109	B₂	0.9794
733	13.64	0	A₂	0.9794
690.8	14.48	47.8	B₂	0.9794
657.9	15.2	19.8	B₁	0.9794
628	15.92	25.6	A₁	0.9794
602.9	16.59	0	A₂	0.9794
594.1	16.83	0.903	B₂	0.9794
562.7	17.77	8.17	B₁	0.9794
552	18.11	2.73	B₂	0.9794
537.6	18.6	4.7	A₁	0.9794
494.2	20.24	0.609	B₂	0.9794
485.4	20.6	0	A₂	0.9794
453.9	22.03	0	A₂	0.9794
446.8	22.38	4.92	A₁	0.9794
440.6	22.69	2.97	B₁	0.9794
398.9	25.07	3.78	B₁	0.9794
395.4	25.29	0	A₂	0.9794
377.4	26.5	0.0598	A₁	0.9794
375.7	26.62	19	B₂	0.9794
333.5	29.99	0.0677	A₁	0.9794
260.6	38.38	0	A₂	0.9794
245.4	40.76	0.562	B₁	0.9794
238.9	41.86	15.5	B₂	0.9794
207	48.32	3.2	B₁	0.9794
142.1	70.38	0	A₂	0.9794
120.8	82.78	10.1	B₁	0.9794
65.82	151.9	0	A₂	0.9794
57.47	174	0	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