NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1862	5.37	61	B₂	0.9097
1860	5.376	8.49	A₁	0.9097
1743	5.737	117	A₁	0.9097
1743	5.737	2.89	B₂	0.9097
1694	5.902	54.1	B₂	0.9691
1693	5.905	54.8	A₁	0.9691
1631	6.13	188	B₂	0.9691
1575	6.348	335	B₂	0.9691
1517	6.594	23.5	A₁	0.9691
1458	6.859	326	B₂	0.9691
1455	6.874	41.1	A₁	0.9691
1433	6.977	3	A₁	0.9691
1416	7.061	1.15	B₂	0.9691
1411	7.085	4.04	A₁	0.9691
1375	7.274	1.82	A₁	0.9691
1372	7.29	0.247	B₂	0.9691
1340	7.465	1.43	A₁	0.9691
1300	7.69	127	B₂	0.9691
1253	7.984	28.5	B₂	0.9691
1246	8.028	17.3	A₁	0.9691
1235	8.097	0.0082	B₂	0.9691
1221	8.191	6.53	A₁	0.9691
1190	8.402	4.98	B₂	0.9691
1139	8.782	4.01	A₁	0.9691
1097	9.114	3.53	A₁	0.9691
1075	9.305	295	B₂	0.9794
1018	9.826	172	A₁	0.9794
986.6	10.14	35	A₁	0.9794
983	10.17	138	B₂	0.9794
923.8	10.82	178	B₂	0.9794
908.7	11	0.559	A₁	0.9794
840.7	11.9	19.1	B₂	0.9794
771.3	12.96	0.005	B₁	0.9794
756.1	13.23	6.46	A₁	0.9794
711	14.07	197	B₂	0.9794
699.6	14.29	0	A₂	0.9794
681.3	14.68	0.0695	B₁	0.9794
664.2	15.06	2.14	A₁	0.9794
653.8	15.3	0	A₂	0.9794
648	15.43	53.9	B₂	0.9794
628.9	15.9	48.2	A₁	0.9794
628.6	15.91	0.902	B₁	0.9794
617.5	16.19	40.6	A₁	0.9794
588.4	17	0.232	B₁	0.9794
557.2	17.95	0	A₂	0.9794
543.3	18.41	17.2	B₂	0.9794
506.5	19.74	30.9	A₁	0.9794
494.4	20.23	0.148	B₁	0.9794
492.1	20.32	0	A₂	0.9794
489.6	20.42	138	A₁	0.9794
487.8	20.5	38.4	B₂	0.9794
476.7	20.98	24.3	B₂	0.9794
470.8	21.24	34.3	B₂	0.9794
470.1	21.27	173	A₁	0.9794
450.9	22.18	0	A₂	0.9794
443.6	22.54	0.484	B₁	0.9794
417.5	23.95	11.1	A₁	0.9794
407.1	24.57	7.8	B₂	0.9794
386	25.91	4.36	B₁	0.9794
363.4	27.51	145	B₂	0.9794
360.9	27.7	0	A₂	0.9794
335.9	29.77	2.46	B₁	0.9794
304	32.9	0	A₂	0.9794
284.3	35.17	24.8	A₁	0.9794
263.2	38	73.3	B₂	0.9794
253.2	39.49	2.21	B₁	0.9794
250.2	39.98	0	A₂	0.9794
249	40.16	0.456	A₁	0.9794
238.2	41.97	527	B₂	0.9794
235.9	42.4	0	A₂	0.9794
227.6	43.93	96.4	A₁	0.9794
224.6	44.52	3.59	B₁	0.9794
191.3	52.26	0.217	B₁	0.9794
185.5	53.92	0	A₂	0.9794
157.6	63.44	0.42	B₁	0.9794
151.3	66.08	11.7	B₂	0.9794
96.74	103.4	0	A₂	0.9794
83.93	119.1	0.0274	B₁	0.9794
79.54	125.7	1.05	A₁	0.9794
47.45	210.7	0	A₂	0.9794
36.46	274.3	0.654	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