NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1902	5.257	0.657	A₁	0.9097
1890	5.29	5.8	B₂	0.9097
1839	5.438	2.07	A₁	0.9097
1712	5.84	6.93	A₁	0.9097
1711	5.844	33.9	B₂	0.9097
1570	6.37	2.74	A₁	0.9523
1469	6.809	24.8	B₂	0.9523
1446	6.918	89.4	A₁	0.9523
1444	6.926	30	B₂	0.9523
1396	7.166	82	B₂	0.9523
1380	7.249	22.3	A₁	0.9523
1331	7.515	43	B₂	0.9523
1318	7.586	0.963	A₁	0.9523
1267	7.895	26.5	A₁	0.9523
1258	7.946	9.29	B₂	0.9523
1183	8.454	34.5	A₁	0.9523
1181	8.467	23.5	B₂	0.9523
1154	8.662	0.892	A₁	0.9523
1116	8.964	41.2	B₂	0.9523
1060	9.437	4.54	A₁	0.9523
1018	9.819	16	A₁	0.9563
995.7	10.04	37.1	B₂	0.9563
967.6	10.33	9.07	B₂	0.9563
934.1	10.71	2.85	A₁	0.9563
874.4	11.44	4.86	A₁	0.9563
809.8	12.35	11.7	B₂	0.9563
785.4	12.73	14.6	B₂	0.9563
759.7	13.16	0	A₂	0.9563
695.1	14.39	0	A₂	0.9563
693.3	14.42	0.813	B₁	0.9563
678	14.75	38.7	B₂	0.9563
619.1	16.15	0.751	B₁	0.9563
612.1	16.34	15.9	A₁	0.9563
604	16.56	0	A₂	0.9563
569.6	17.56	58.8	B₂	0.9563
557.2	17.95	4.93	A₁	0.9563
531.9	18.8	124	A₁	0.9563
526.2	19.01	118	B₂	0.9563
521.2	19.19	0.742	B₁	0.9563
503.6	19.86	8.14	B₂	0.9563
493.9	20.25	0	A₂	0.9563
491.5	20.35	2.25	A₁	0.9563
480.6	20.81	0	A₂	0.9563
475.5	21.03	0.296	A₁	0.9563
466.6	21.43	0	A₂	0.9563
454.6	22	0.433	B₂	0.9563
436.9	22.89	0.0044	B₁	0.9563
415	24.1	233	B₂	0.9563
394.7	25.34	7.45	B₁	0.9563
375.3	26.64	0.237	A₁	0.9563
371	26.96	0	A₂	0.9563
368.6	27.13	5.22	B₂	0.9563
319.4	31.31	3.21	B₁	0.9563
306.1	32.67	0	A₂	0.9563
274.9	36.37	0	A₂	0.9563
238.7	41.9	2.36	B₁	0.9563
190.3	52.54	0.159	A₁	0.9563
128.7	77.7	0.037	B₁	0.9563
111.2	89.94	0	A₂	0.9563
65.97	151.6	0.227	B₁	0.9563

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