NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3113	3.213	7.33	B_U	0.9597
3112	3.213	0	A_G	0.9597
3107	3.219	0	A_G	0.9597
3107	3.219	3.67	B_U	0.9597
3081	3.245	0	A_G	0.9597
3081	3.245	3.08	B_U	0.9597
3077	3.25	0	A_G	0.9597
3076	3.251	1.57	B_U	0.9597
3074	3.253	0	A_G	0.9597
3074	3.253	13.8	B_U	0.9597
1584	6.313	0	A_G	0.9691
1575	6.349	281	B_U	0.9691
1570	6.368	0	A_G	0.9691
1544	6.477	292	B_U	0.9691
1519	6.582	0	A_G	0.9691
1501	6.66	0	A_G	0.9691
1501	6.664	25.1	B_U	0.9691
1474	6.783	461	B_U	0.9691
1433	6.976	17	B_U	0.9691
1421	7.037	0	A_G	0.9691
1412	7.082	0	A_G	0.9691
1385	7.22	33	B_U	0.9691
1376	7.267	0	A_G	0.9691
1342	7.452	0	A_G	0.9691
1314	7.609	247	B_U	0.9691
1304	7.67	36.7	B_U	0.9691
1298	7.707	0	A_G	0.9691
1245	8.035	136	B_U	0.9691
1240	8.066	0	A_G	0.9691
1231	8.12	47.7	B_U	0.9691
1216	8.223	0	A_G	0.9691
1200	8.337	5.55	B_U	0.9691
1131	8.839	64.6	B_U	0.9691
1126	8.88	0	A_G	0.9691
1121	8.92	0	A_G	0.9691
1084	9.223	29.2	B_U	0.9794
1064	9.4	0	A_G	0.9794
1056	9.466	12.3	B_U	0.9794
1036	9.656	0	A_G	0.9794
1001	9.989	0.0003	A_U	0.9794
998.6	10.01	0	B_G	0.9794
991.3	10.09	0	B_G	0.9794
983.4	10.17	0.384	A_U	0.9794
969.2	10.32	2.76	A_U	0.9794
966.6	10.35	0	B_G	0.9794
899.2	11.12	19.8	B_U	0.9794
878.2	11.39	0	A_G	0.9794
874.7	11.43	49.4	A_U	0.9794
873.4	11.45	0	B_G	0.9794
852.5	11.73	24.6	B_U	0.9794
821.3	12.18	0	B_G	0.9794
786.6	12.71	7.13	A_U	0.9794
776.9	12.87	0	A_G	0.9794
776.8	12.87	0	B_G	0.9794
769.4	13	61.3	A_U	0.9794
684	14.62	0	B_G	0.9794
675.7	14.8	0	A_G	0.9794
670.8	14.91	3.88	B_U	0.9794
576.7	17.34	11.9	B_U	0.9794
562.9	17.77	0	A_G	0.9794
542.8	18.42	3.31	A_U	0.9794
536.6	18.63	16.4	B_U	0.9794
480.8	20.8	24.1	B_U	0.9794
472.4	21.17	1.6	A_U	0.9794
466	21.46	0	A_G	0.9794
463.7	21.57	0	B_G	0.9794
455.7	21.94	0	B_G	0.9794
421.3	23.74	0.184	A_U	0.9794
384.5	26.01	0	B_G	0.9794
378.1	26.45	0	A_G	0.9794
284.4	35.16	0	A_G	0.9794
284	35.22	0.77	A_U	0.9794
231	43.29	10.2	A_U	0.9794
178.5	56.01	0	B_G	0.9794
170.4	58.69	1.82	B_U	0.9794
147.5	67.78	0	B_G	0.9794
83.79	119.4	6.51	A_U	0.9794
58.91	169.7	0.213	A_U	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