NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1752	5.707	2.87	B₂	0.9097
1750	5.715	8.39	B₂	0.9097
1749	5.717	2.95	A₁	0.9097
1747	5.725	0.67	A₁	0.9097
1699	5.885	31.2	B₂	0.9523
1699	5.887	7.95	A₁	0.9523
1689	5.92	34.7	A₁	0.9523
1684	5.938	26.1	B₂	0.9523
1610	6.21	5.79	A₁	0.9523
1582	6.321	3.52	B₂	0.9523
1578	6.338	25.6	A₁	0.9523
1503	6.655	22.9	B₂	0.9523
1484	6.74	19.6	A₁	0.9523
1431	6.988	0.772	B₂	0.9523
1424	7.024	2.51	A₁	0.9523
1408	7.1	30.6	B₂	0.9523
1398	7.152	0.0862	A₁	0.9523
1390	7.194	40.9	B₂	0.9523
1369	7.307	2.64	A₁	0.9523
1351	7.405	58.8	B₂	0.9523
1347	7.422	12	A₁	0.9523
1315	7.602	1.14	B₂	0.9523
1309	7.641	0.0225	A₁	0.9523
1285	7.783	2.63	B₂	0.9523
1256	7.964	12.5	B₂	0.9523
1233	8.108	9.2	A₁	0.9523
1193	8.379	108	A₁	0.9523
1185	8.44	40.8	A₁	0.9523
1126	8.878	39.9	B₂	0.9523
1090	9.178	70.2	B₂	0.9523
1059	9.441	272	B₂	0.9563
1034	9.668	20.3	A₁	0.9563
993.3	10.07	4.46	A₁	0.9563
969.6	10.31	5.86	B₂	0.9563
959	10.43	3.25	A₁	0.9563
916.3	10.91	16.3	A₁	0.9563
837.2	11.95	236	B₂	0.9563
808.9	12.36	0.269	B₂	0.9563
773.8	12.92	0.197	A₁	0.9563
768.6	13.01	0.0775	B₁	0.9563
758.9	13.18	0	A₂	0.9563
733.2	13.64	4	A₁	0.9563
722.7	13.84	442	B₂	0.9563
694.5	14.4	0	A₂	0.9563
686.3	14.57	4.09	B₁	0.9563
655.4	15.26	26.3	B₂	0.9563
642.3	15.57	0.829	B₁	0.9563
616.4	16.22	63.8	A₁	0.9563
616.3	16.22	3.24	B₁	0.9563
612.1	16.34	0	A₂	0.9563
607.9	16.45	6.4	A₁	0.9563
594.5	16.82	0	A₂	0.9563
591.9	16.89	0.719	B₂	0.9563
559	17.89	221	B₂	0.9563
535.1	18.69	63.7	A₁	0.9563
533.7	18.74	112	B₂	0.9563
525.1	19.04	7.65	A₁	0.9563
524.6	19.06	0	A₂	0.9563
506.7	19.73	0.818	B₁	0.9563
485.5	20.6	2.37	B₁	0.9563
484.9	20.62	0	A₂	0.9563
474.7	21.07	252	B₂	0.9563
453.4	22.06	51.2	A₁	0.9563
436.8	22.89	1.71	A₁	0.9563
435.5	22.96	3.96	B₁	0.9563
429.7	23.27	0.471	B₂	0.9563
411.9	24.28	45.7	A₁	0.9563
408.3	24.49	54.3	B₂	0.9563
386.6	25.87	0.114	B₁	0.9563
384.5	26.01	16	A₁	0.9563
371.3	26.93	0.276	B₁	0.9563
370	27.03	0	A₂	0.9563
360.2	27.76	0	A₂	0.9563
358.1	27.92	3.4	B₂	0.9563
350.5	28.53	0	A₂	0.9563
348.5	28.69	0.927	B₁	0.9563
344.2	29.05	88.2	B₂	0.9563
328.7	30.42	0	A₂	0.9563
324.7	30.8	0.0102	A₁	0.9563
306.3	32.64	18.2	B₂	0.9563
305.5	32.73	1.76	A₁	0.9563
258.9	38.63	6.96	B₂	0.9563
232	43.1	0	A₂	0.9563
229.7	43.53	6.74	B₁	0.9563
192.5	51.95	2.37	B₁	0.9563
183.3	54.56	0	A₂	0.9563
178	56.19	0.691	B₂	0.9563
148.9	67.16	0	A₂	0.9563
142.9	69.98	0.79	A₁	0.9563
142.5	70.15	9.8	B₁	0.9563
110.4	90.62	1.05	B₁	0.9563
95.11	105.1	1.13	A₁	0.9563
89.3	112	1.18	B₁	0.9563
88.41	113.1	0	A₂	0.9563
39.18	255.2	0	A₂	0.9563
27.72	360.8	0.893	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