NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3101	3.225	10.5	A₁	0.9597
3096	3.23	9.96	A₁	0.9597
3096	3.23	6.27	B₂	0.9597
3090	3.236	2.99	B₂	0.9597
3082	3.244	1.1	A₁	0.9597
3082	3.245	1.28	B₂	0.9597
3077	3.25	0.301	A₁	0.9597
3077	3.25	0.709	B₂	0.9597
3076	3.251	2.12	A₁	0.9597
3073	3.254	3	B₂	0.9597
3070	3.257	0.0439	A₁	0.9597
3069	3.258	1.91	B₂	0.9597
1602	6.24	10.3	A₁	0.9691
1575	6.35	322	A₁	0.9691
1572	6.361	52.4	B₂	0.9691
1563	6.396	1.49	B₂	0.9691
1555	6.43	129	A₁	0.9691
1529	6.542	39.6	B₂	0.9691
1512	6.613	76.3	A₁	0.9691
1485	6.736	8.27	B₂	0.9691
1460	6.851	1.45	A₁	0.9691
1447	6.911	0.0774	B₂	0.9691
1440	6.944	13.1	A₁	0.9691
1418	7.052	22.5	B₂	0.9691
1412	7.081	51.7	A₁	0.9691
1388	7.207	350	A₁	0.9691
1355	7.379	2.26	B₂	0.9691
1341	7.455	316	A₁	0.9691
1334	7.498	410	A₁	0.9691
1328	7.529	19.7	B₂	0.9691
1279	7.818	93.5	A₁	0.9691
1258	7.949	16.1	B₂	0.9691
1236	8.091	7.17	B₂	0.9691
1219	8.203	38.7	B₂	0.9691
1205	8.299	140	A₁	0.9691
1185	8.44	59.5	B₂	0.9691
1183	8.455	101	A₁	0.9691
1165	8.586	31.4	A₁	0.9691
1141	8.762	51	B₂	0.9691
1118	8.941	2.75	B₂	0.9691
1083	9.233	29.1	B₂	0.9691
1083	9.233	0.161	A₁	0.9691
1062	9.416	0.126	A₁	0.9794
1043	9.591	16.5	A₁	0.9794
1025	9.757	19.1	B₂	0.9794
995.1	10.05	0	A₂	0.9794
988.4	10.12	0.325	B₁	0.9794
978	10.23	0	A₂	0.9794
960.9	10.41	4.17	B₁	0.9794
935.1	10.69	0.948	B₁	0.9794
931.3	10.74	1.82	B₂	0.9794
925.9	10.8	5.19	A₁	0.9794
924	10.82	0	A₂	0.9794
915.5	10.92	0	A₂	0.9794
904.3	11.06	16.8	B₁	0.9794
865.9	11.55	0	A₂	0.9794
863.5	11.58	3.9	B₂	0.9794
829.1	12.06	52.6	B₁	0.9794
799.2	12.51	1.38	A₁	0.9794
785	12.74	0	A₂	0.9794
763.3	13.1	5.73	B₁	0.9794
763.2	13.1	1.02	A₁	0.9794
754	13.26	65.4	B₁	0.9794
741.7	13.48	0	A₂	0.9794
721.5	13.86	0	A₂	0.9794
674.4	14.83	5	B₂	0.9794
664.4	15.05	5.11	A₁	0.9794
610	16.39	0	A₂	0.9794
608.6	16.43	2.39	B₁	0.9794
594.6	16.82	5.84	A₁	0.9794
579	17.27	3.21	B₂	0.9794
548.2	18.24	4.26	A₁	0.9794
530.9	18.84	0.905	B₂	0.9794
528.5	18.92	0	A₂	0.9794
472.3	21.17	2.7	B₂	0.9794
454	22.03	2.12	B₁	0.9794
449.3	22.26	2.71	A₁	0.9794
447.2	22.36	10.4	B₁	0.9794
438.5	22.8	0	A₂	0.9794
402.4	24.85	0.484	B₁	0.9794
313.4	31.91	2.37	B₁	0.9794
304.6	32.83	1.15	B₂	0.9794
284.6	35.13	0.642	A₁	0.9794
276.3	36.19	0	A₂	0.9794
207.4	48.21	0	A₂	0.9794
168	59.51	3.37	B₁	0.9794
156.1	64.04	0.0807	B₁	0.9794
134.2	74.52	1.59	B₂	0.9794
81.46	122.8	0	A₂	0.9794
58.95	169.6	1.78	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