NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1851	5.404	6.38	B₂	0.9097
1848	5.411	0.0076	A₁	0.9097
1646	6.074	0.949	A₁	0.9691
1547	6.466	0.204	B₂	0.9691
1532	6.526	14.5	A₁	0.9691
1527	6.549	30.9	A₁	0.9691
1514	6.607	0.0095	B₂	0.9691
1489	6.716	0.194	B₂	0.9691
1464	6.83	21.1	A₁	0.9691
1444	6.926	1.17	B₂	0.9691
1441	6.941	3.85	A₁	0.9691
1434	6.975	0.238	B₂	0.9691
1398	7.154	18	A₁	0.9691
1379	7.25	2.78	B₂	0.9691
1356	7.375	2.05	A₁	0.9691
1331	7.511	12	B₂	0.9691
1329	7.525	4.42	A₁	0.9691
1315	7.603	11.6	A₁	0.9691
1309	7.641	48.5	B₂	0.9691
1291	7.746	0.857	A₁	0.9691
1257	7.958	13.5	B₂	0.9691
1240	8.067	2.58	B₂	0.9691
1229	8.139	28.2	A₁	0.9691
1219	8.203	2.02	B₂	0.9691
1180	8.473	10.6	B₂	0.9691
1176	8.505	7.12	A₁	0.9691
1163	8.6	19.3	A₁	0.9691
1105	9.047	1.57	B₂	0.9691
1089	9.182	0.277	B₂	0.9691
1084	9.224	9	A₁	0.9691
1079	9.269	8.78	A₁	0.9794
1049	9.534	0.0118	A₁	0.9794
1020	9.803	4.15	B₂	0.9794
931.8	10.73	14.1	B₂	0.9794
894.6	11.18	3.42	A₁	0.9794
877.7	11.39	17.1	B₂	0.9794
809.5	12.35	3.21	B₂	0.9794
802.6	12.46	1.54	A₁	0.9794
786.4	12.72	1.18	B₁	0.9794
754.7	13.25	0.828	A₁	0.9794
734.2	13.62	0	A₂	0.9794
734.2	13.62	0.0053	B₁	0.9794
712.4	14.04	1.23	B₁	0.9794
668.2	14.97	2.81	B₂	0.9794
657.9	15.2	1.57	A₁	0.9794
655.1	15.26	0	A₂	0.9794
635.3	15.74	0.192	B₁	0.9794
613.1	16.31	7.04	A₁	0.9794
609.7	16.4	0.361	B₂	0.9794
601.3	16.63	0.123	A₁	0.9794
593.3	16.86	0	A₂	0.9794
577.6	17.31	1.34	B₁	0.9794
563.5	17.75	33.6	A₁	0.9794
559.3	17.88	0.175	B₂	0.9794
543.4	18.4	0.537	A₁	0.9794
527.6	18.95	2.59	B₂	0.9794
521.3	19.18	0	A₂	0.9794
491.7	20.34	1.02	B₁	0.9794
489.4	20.43	30.2	A₁	0.9794
464	21.55	0	A₂	0.9794
457.4	21.86	1.69	B₂	0.9794
446.5	22.4	5.41	B₂	0.9794
432.2	23.13	17.6	A₁	0.9794
431	23.2	0.167	B₁	0.9794
412.1	24.27	0	A₂	0.9794
408	24.51	1.49	B₁	0.9794
405.7	24.65	120	A₁	0.9794
402.3	24.86	4.75	B₂	0.9794
398.8	25.07	1.75	B₁	0.9794
354.4	28.22	0	A₂	0.9794
351	28.49	0.0143	B₂	0.9794
331.2	30.19	1.01	B₁	0.9794
326.2	30.66	0.0087	B₁	0.9794
310.4	32.22	0	A₂	0.9794
302.3	33.08	6.62	A₁	0.9794
300.2	33.32	0	A₂	0.9794
297.8	33.58	0.0214	B₂	0.9794
259	38.61	0.0005	B₁	0.9794
233.8	42.78	0.0479	A₁	0.9794
216.5	46.2	0.141	B₁	0.9794
210.8	47.43	0	A₂	0.9794
153.1	65.3	0	A₂	0.9794
132	75.77	0.0713	B₂	0.9794
129.8	77.05	0.0095	B₁	0.9794
71.18	140.5	0.0028	B₁	0.9794
56.15	178.1	0	A₂	0.9794
33.29	300.4	0.0126	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