NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3078	3.249	32.4	A₁	0.9597
3075	3.252	32.3	A₁	0.9597
3074	3.253	56.9	B₂	0.9597
3066	3.261	26.5	B₂	0.9597
3061	3.267	25.5	A₁	0.9597
3060	3.268	1.77	B₂	0.9597
3056	3.272	3.33	A₁	0.9597
3051	3.277	0.795	A₁	0.9597
3051	3.277	0.0064	B₂	0.9597
3050	3.279	2.76	B₂	0.9597
1623	6.162	0.066	B₂	0.9691
1611	6.206	1.06	B₂	0.9691
1607	6.223	0.0024	A₁	0.9691
1604	6.233	1.57	A₁	0.9691
1582	6.321	0.0026	A₁	0.9691
1492	6.703	6.23	B₂	0.9691
1474	6.782	0.547	B₂	0.9691
1456	6.868	57.4	A₁	0.9691
1441	6.939	12.4	B₂	0.9691
1424	7.021	18.2	A₁	0.9691
1414	7.074	0.708	A₁	0.9691
1373	7.286	0.167	A₁	0.9691
1369	7.307	0.459	B₂	0.9691
1315	7.603	0.166	A₁	0.9691
1287	7.771	0.397	B₂	0.9691
1264	7.913	0.407	A₁	0.9691
1222	8.184	1.69	B₂	0.9691
1207	8.283	1.06	B₂	0.9691
1181	8.47	3.05	A₁	0.9691
1158	8.633	0.597	B₂	0.9691
1156	8.652	0.307	A₁	0.9691
1134	8.815	7.34	B₂	0.9691
1095	9.135	2.89	A₁	0.9691
1077	9.282	0.239	B₂	0.9691
1048	9.539	3.95	A₁	0.9794
1031	9.698	1.98	A₁	0.9794
1025	9.758	0.512	B₂	0.9794
966.5	10.35	0.262	B₂	0.9794
957.6	10.44	0	A₂	0.9794
956.9	10.45	1.1	B₁	0.9794
946.1	10.57	0	A₂	0.9794
917.8	10.9	1.01	B₁	0.9794
902.4	11.08	0.0083	B₁	0.9794
895.5	11.17	0	A₂	0.9794
892.7	11.2	0.438	A₁	0.9794
868.8	11.51	0	A₂	0.9794
830.9	12.04	18.1	B₁	0.9794
800.1	12.5	0.765	A₁	0.9794
786.9	12.71	0	A₂	0.9794
778.2	12.85	78.3	B₁	0.9794
762.3	13.12	1.46	B₂	0.9794
746.8	13.39	22.1	B₁	0.9794
740.9	13.5	0	A₂	0.9794
671.7	14.89	1.41	A₁	0.9794
641.4	15.59	0	A₂	0.9794
624.8	16	9.46	B₁	0.9794
613	16.31	0.0173	B₂	0.9794
563	17.76	0	A₂	0.9794
559.1	17.88	2.84	A₁	0.9794
557.8	17.93	0.214	B₂	0.9794
483.3	20.69	1.66	A₁	0.9794
468	21.37	0.637	B₂	0.9794
462.2	21.63	0.015	B₁	0.9794
434.4	23.02	0.442	B₁	0.9794
434.4	23.02	0	A₂	0.9794
349.6	28.6	0.133	A₁	0.9794
297.5	33.62	0.304	B₁	0.9794
253.7	39.41	0	A₂	0.9794
202.6	49.35	0.0904	B₂	0.9794
168.4	59.38	1.87	B₁	0.9794
121.9	82	0	A₂	0.9794
103.6	96.53	1.59	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