NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3102	3.223	0.169	A₁	0.9597
3091	3.235	0.015	A₁	0.9597
3091	3.235	1.4	B₂	0.9597
3084	3.243	0.371	B₂	0.9597
3080	3.247	0.137	A₁	0.9597
3079	3.248	0.0004	B₂	0.9597
3079	3.248	0.151	A₁	0.9597
3063	3.265	0.125	A₁	0.9597
3059	3.269	5.35	B₂	0.9597
1619	6.176	6.01	A₁	0.9691
1566	6.388	0.252	B₂	0.9691
1543	6.479	35.8	A₁	0.9691
1540	6.492	195	B₂	0.9691
1515	6.602	13.4	A₁	0.9691
1477	6.77	1.58	B₂	0.9691
1475	6.778	29.1	A₁	0.9691
1437	6.96	28.3	A₁	0.9691
1424	7.024	47.3	B₂	0.9691
1423	7.028	3.76	B₂	0.9691
1399	7.15	0.408	A₁	0.9691
1375	7.272	0.86	B₂	0.9691
1348	7.42	102	B₂	0.9691
1334	7.498	4.55	A₁	0.9691
1309	7.637	23.2	B₂	0.9691
1250	8.002	30.6	A₁	0.9691
1233	8.109	56.8	A₁	0.9691
1223	8.175	0.0055	B₂	0.9691
1208	8.275	15.2	B₂	0.9691
1182	8.462	3.19	B₂	0.9691
1153	8.672	4.85	A₁	0.9691
1151	8.689	1.4	B₂	0.9691
1137	8.798	3.34	A₁	0.9691
1125	8.887	1.71	B₂	0.9691
1080	9.262	7.6	A₁	0.9691
996.1	10.04	0.035	B₁	0.9794
995.8	10.04	47.3	A₁	0.9794
988.9	10.11	23.3	B₂	0.9794
983.6	10.17	0	A₂	0.9794
976.4	10.24	0.178	B₁	0.9794
948.2	10.55	0	A₂	0.9794
932	10.73	0	A₂	0.9794
915.2	10.93	27.3	B₁	0.9794
847	11.81	51.7	B₁	0.9794
819.1	12.21	0	A₂	0.9794
815.9	12.26	0.94	A₁	0.9794
799.8	12.5	6.55	A₁	0.9794
798.8	12.52	1.71	B₁	0.9794
763.1	13.11	2.09	B₁	0.9794
736.3	13.58	1.71	B₂	0.9794
691.7	14.46	30.5	B₁	0.9794
670.6	14.91	1.67	A₁	0.9794
651.9	15.34	0	A₂	0.9794
593.7	16.84	0.0203	A₁	0.9794
560.1	17.85	2.24	B₁	0.9794
546.5	18.3	2.8	B₂	0.9794
502.2	19.91	0	A₂	0.9794
490.3	20.39	0.108	B₂	0.9794
489.2	20.44	2.9	A₁	0.9794
475.2	21.05	1.04	B₁	0.9794
472.8	21.15	4.45	B₁	0.9794
455.7	21.94	0.353	B₂	0.9794
401.3	24.92	0.481	A₁	0.9794
352.6	28.36	0	A₂	0.9794
343.7	29.1	0.0103	B₂	0.9794
252.6	39.58	2.56	B₁	0.9794
226	44.25	0	A₂	0.9794
198.3	50.43	7.95	B₁	0.9794
144	69.43	0	A₂	0.9794
100.9	99.13	0.0004	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