NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3111	3.214	0.0228	A₁	0.9595
3111	3.214	6.1	B₂	0.9595
3101	3.224	0.307	A₁	0.9595
3101	3.225	0.0499	B₂	0.9595
3092	3.234	0.945	A₁	0.9595
3092	3.234	0.456	B₂	0.9595
3080	3.246	0.102	A₁	0.9595
3080	3.247	0.722	B₂	0.9595
3072	3.255	0.0251	A₁	0.9595
1550	6.451	56.8	A₁	0.9523
1517	6.593	0.775	B₂	0.9523
1514	6.607	0.0709	A₁	0.9523
1507	6.634	66	B₂	0.9523
1485	6.736	0.202	B₂	0.9523
1470	6.805	0.0271	A₁	0.9523
1444	6.925	21.4	A₁	0.9523
1413	7.076	169	B₂	0.9523
1394	7.176	79	B₂	0.9523
1381	7.241	63.4	B₂	0.9523
1336	7.484	0.369	A₁	0.9523
1310	7.635	290	B₂	0.9523
1286	7.775	0.519	A₁	0.9523
1248	8.01	8.72	A₁	0.9523
1233	8.112	28.3	B₂	0.9523
1228	8.145	6.49	A₁	0.9523
1189	8.41	50.7	B₂	0.9523
1185	8.437	0.122	A₁	0.9523
1174	8.519	2.36	B₂	0.9523
1123	8.902	0.721	A₁	0.9523
1087	9.202	0	B₂	0.9523
1020	9.802	0.0931	B₁	0.9563
1019	9.816	0	A₂	0.9563
1018	9.823	0.273	A₁	0.9563
1017	9.833	2.07	B₂	0.9563
979.4	10.21	3.95	B₁	0.9563
976.3	10.24	0	A₂	0.9563
922.3	10.84	12.8	B₁	0.9563
919.4	10.88	1.84	B₂	0.9563
888.7	11.25	0.22	A₁	0.9563
884.5	11.31	0	A₂	0.9563
869	11.51	10.1	B₁	0.9563
816.3	12.25	15	B₂	0.9563
759.9	13.16	0	A₂	0.9563
758.9	13.18	103	B₁	0.9563
741.3	13.49	7.18	B₁	0.9563
738.5	13.54	0.271	A₁	0.9563
713.4	14.02	0	A₂	0.9563
653.6	15.3	0.0648	A₁	0.9563
617.7	16.19	0.544	A₁	0.9563
602.1	16.61	0.794	B₂	0.9563
566.7	17.64	0.559	B₁	0.9563
521.3	19.18	1.04	B₂	0.9563
474.7	21.07	0	A₂	0.9563
468.7	21.34	23.3	B₁	0.9563
439.6	22.75	0	A₂	0.9563
385.6	25.94	0.0098	A₁	0.9563
378.1	26.45	0.803	B₁	0.9563
370.4	27	0.0438	B₂	0.9563
274.9	36.38	0.81	B₁	0.9563
225.9	44.26	0.87	A₁	0.9563
214.7	46.59	0	A₂	0.9563
114.2	87.56	0	A₂	0.9563
84.89	117.8	2.6	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

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