NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1844	5.422	14.3	B₂	0.9097
1842	5.43	0.438	A₁	0.9097
1631	6.132	0.434	A₁	0.9523
1528	6.543	0.249	B₂	0.9523
1512	6.615	49.2	A₁	0.9523
1502	6.658	0.469	A₁	0.9523
1484	6.738	0.0175	B₂	0.9523
1461	6.844	0.464	B₂	0.9523
1444	6.926	15.4	A₁	0.9523
1429	6.996	1.18	B₂	0.9523
1423	7.03	1.61	A₁	0.9523
1413	7.079	0.158	B₂	0.9523
1386	7.217	12.9	A₁	0.9523
1356	7.376	3.37	B₂	0.9523
1338	7.474	1.85	A₁	0.9523
1311	7.626	1.59	A₁	0.9523
1309	7.639	9.59	B₂	0.9523
1299	7.7	11.8	A₁	0.9523
1296	7.713	52.3	B₂	0.9523
1266	7.901	0.0607	A₁	0.9523
1229	8.139	4.44	B₂	0.9523
1221	8.193	1.14	B₂	0.9523
1210	8.263	21	A₁	0.9523
1196	8.364	0.796	B₂	0.9523
1163	8.596	6.95	B₂	0.9523
1157	8.646	7.75	A₁	0.9523
1141	8.765	12.3	A₁	0.9523
1086	9.209	1.41	B₂	0.9523
1064	9.395	0.671	A₁	0.9523
1062	9.412	0.0006	B₂	0.9523
1058	9.449	16.4	A₁	0.9563
1026	9.751	0.0671	A₁	0.9563
1001	9.987	2.1	B₂	0.9563
915.3	10.93	14	B₂	0.9563
878.8	11.38	1.08	A₁	0.9563
868.2	11.52	14.6	B₂	0.9563
826.2	12.1	4.03	B₂	0.9563
799.4	12.51	2.46	A₁	0.9563
777.6	12.86	0.407	B₁	0.9563
759.6	13.16	1.8	A₁	0.9563
734.7	13.61	0.154	B₁	0.9563
718.3	13.92	0	A₂	0.9563
709.4	14.1	0.84	B₁	0.9563
690.3	14.49	3.96	B₂	0.9563
661.1	15.13	0	A₂	0.9563
657.1	15.22	0.435	A₁	0.9563
645	15.51	4.07	A₁	0.9563
640.6	15.61	0.0481	B₂	0.9563
633.3	15.79	0.0243	B₁	0.9563
623.4	16.04	6.86	A₁	0.9563
597.2	16.74	0	A₂	0.9563
580.7	17.22	0.339	B₁	0.9563
570.2	17.54	28.5	A₁	0.9563
560.2	17.85	0.219	B₂	0.9563
557	17.95	6.76	A₁	0.9563
544.4	18.37	0	A₂	0.9563
534.7	18.7	3.04	B₂	0.9563
520.8	19.2	99.2	A₁	0.9563
512.8	19.5	0.52	B₁	0.9563
494.9	20.21	0	A₂	0.9563
480.7	20.8	0.0528	B₁	0.9563
469.9	21.28	0	A₂	0.9563
465.9	21.46	0.0345	B₂	0.9563
464.8	21.51	16.6	A₁	0.9563
461	21.69	0.191	B₁	0.9563
459.5	21.76	5.39	B₂	0.9563
437.7	22.85	0.281	B₁	0.9563
434.2	23.03	16.8	A₁	0.9563
427.2	23.41	1.33	B₂	0.9563
401.3	24.92	2.75	B₂	0.9563
377.9	26.46	0	A₂	0.9563
339.1	29.49	0.131	B₁	0.9563
325.6	30.72	0.182	B₁	0.9563
305.6	32.72	0	A₂	0.9563
301.3	33.19	3.63	A₁	0.9563
300.6	33.27	0	A₂	0.9563
298.2	33.54	0.0122	B₂	0.9563
253.8	39.39	0.0018	B₁	0.9563
233.6	42.81	0.254	A₁	0.9563
215.8	46.34	0.116	B₁	0.9563
213.3	46.87	0	A₂	0.9563
152.6	65.52	0	A₂	0.9563
132	75.78	0.0903	B₂	0.9563
129.7	77.11	0.0473	B₁	0.9563
66.67	150	0.0031	B₁	0.9563
56.65	176.5	0	A₂	0.9563
29.69	336.9	0.0259	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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