NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3076	3.251	33.9	A₁	0.9597
3069	3.259	1.23	A₁	0.9597
3069	3.259	63.4	B₂	0.9597
3060	3.268	10.5	B₂	0.9597
3053	3.276	0.564	A₁	0.9597
3051	3.277	0.0496	B₂	0.9597
3051	3.278	3.61	A₁	0.9597
3035	3.295	16.3	A₁	0.9597
3030	3.3	35.7	B₂	0.9597
1634	6.121	9.07	A₁	0.9691
1604	6.236	9.61	B₂	0.9691
1592	6.283	0.742	A₁	0.9691
1585	6.311	6.63	B₂	0.9691
1550	6.453	10.1	A₁	0.9691
1497	6.681	0.0101	B₂	0.9691
1456	6.868	2.61	B₂	0.9691
1452	6.888	9.88	A₁	0.9691
1433	6.979	7.77	A₁	0.9691
1424	7.023	6.74	B₂	0.9691
1405	7.117	0.0319	A₁	0.9691
1388	7.204	4.25	B₂	0.9691
1363	7.336	2.98	B₂	0.9691
1324	7.552	2.67	A₁	0.9691
1295	7.724	4.22	B₂	0.9691
1253	7.978	1.84	A₁	0.9691
1250	8.003	4.12	B₂	0.9691
1236	8.089	1.62	A₁	0.9691
1207	8.282	4.72	B₂	0.9691
1176	8.504	7.51	B₂	0.9691
1148	8.714	9.86	A₁	0.9691
1143	8.748	0.399	B₂	0.9691
1139	8.779	1.48	A₁	0.9691
1106	9.044	0.754	B₂	0.9691
1087	9.203	3.6	A₁	0.9794
1008	9.92	2.55	A₁	0.9794
979.8	10.21	1.67	B₂	0.9794
967.1	10.34	0.2	B₁	0.9794
958.9	10.43	0	A₂	0.9794
953.3	10.49	0.861	B₁	0.9794
932.7	10.72	0	A₂	0.9794
897	11.15	32.6	B₁	0.9794
892.5	11.2	0	A₂	0.9794
840.5	11.9	37.9	B₁	0.9794
819.7	12.2	8.06	A₁	0.9794
812.8	12.3	12	B₁	0.9794
809.4	12.36	0	A₂	0.9794
800.5	12.49	7.24	A₁	0.9794
759.4	13.17	2.63	B₁	0.9794
744.1	13.44	0.875	B₂	0.9794
720.9	13.87	28.3	B₁	0.9794
680.8	14.69	1.59	A₁	0.9794
677.9	14.75	0	A₂	0.9794
599.1	16.69	1.96	B₁	0.9794
588.5	16.99	0.0027	A₁	0.9794
561.7	17.8	0.704	B₂	0.9794
524.7	19.06	0	A₂	0.9794
508.4	19.67	0.413	B₁	0.9794
501.4	19.94	0.0591	B₁	0.9794
497.8	20.09	0.0099	B₂	0.9794
492.9	20.29	0.755	A₁	0.9794
457.4	21.86	0.227	B₂	0.9794
400.4	24.97	0.399	A₁	0.9794
385.7	25.93	0	A₂	0.9794
348.7	28.68	0.135	B₂	0.9794
261.6	38.22	2.27	B₁	0.9794
246.6	40.54	0	A₂	0.9794
212.5	47.05	3.67	B₁	0.9794
154.4	64.77	0	A₂	0.9794
100.1	99.89	0.155	B₁	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