NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3083	3.244	6.2	A₁	0.9597
3082	3.245	60.2	B₂	0.9597
3072	3.255	40	A₁	0.9597
3072	3.255	13.3	B₂	0.9597
3061	3.267	14.6	A₁	0.9597
3060	3.268	0.123	B₂	0.9597
3051	3.278	11.7	A₁	0.9597
3049	3.28	0.0255	B₂	0.9597
3046	3.283	0.435	A₁	0.9597
1630	6.134	5.92	A₁	0.9691
1623	6.162	1.49	B₂	0.9691
1584	6.314	1.39	B₂	0.9691
1538	6.5	4.05	B₂	0.9691
1531	6.532	0.509	A₁	0.9691
1480	6.756	0.0359	A₁	0.9691
1451	6.891	1.91	A₁	0.9691
1446	6.918	1.53	B₂	0.9691
1381	7.239	0.0744	B₂	0.9691
1362	7.342	0.233	A₁	0.9691
1346	7.429	1.46	B₂	0.9691
1336	7.484	4.4	B₂	0.9691
1290	7.75	1.03	A₁	0.9691
1265	7.905	0.0156	A₁	0.9691
1238	8.081	6.22	A₁	0.9691
1208	8.277	0.102	B₂	0.9691
1173	8.523	0.387	B₂	0.9691
1160	8.618	0.434	A₁	0.9691
1143	8.753	0.0246	B₂	0.9691
1136	8.799	3.34	A₁	0.9691
1097	9.119	0.225	B₂	0.9691
1016	9.842	0.0058	A₁	0.9794
1013	9.874	5.4	B₂	0.9794
971.5	10.29	0.007	B₁	0.9794
970.7	10.3	0	A₂	0.9794
942.3	10.61	2.79	B₁	0.9794
939.9	10.64	0	A₂	0.9794
911.4	10.97	0.105	B₂	0.9794
887	11.27	0.754	A₁	0.9794
882.5	11.33	20.4	B₁	0.9794
852.6	11.73	0	A₂	0.9794
837.5	11.94	16.6	B₁	0.9794
816.9	12.24	0.11	B₂	0.9794
761.1	13.14	23.2	B₁	0.9794
757.2	13.21	0	A₂	0.9794
746.1	13.4	0.416	A₁	0.9794
735.9	13.59	0	A₂	0.9794
732.8	13.65	52	B₁	0.9794
644.6	15.51	1.01	A₁	0.9794
624.1	16.02	0.808	A₁	0.9794
601	16.64	5.87	B₂	0.9794
570	17.54	0.171	B₁	0.9794
524	19.09	0.004	B₂	0.9794
498.3	20.07	7.2	B₁	0.9794
494.3	20.23	0	A₂	0.9794
465.9	21.47	0	A₂	0.9794
390.5	25.6	0.0011	A₁	0.9794
383.8	26.05	1.57	B₁	0.9794
373	26.81	0.485	B₂	0.9794
263.1	38.01	0.306	B₁	0.9794
231.1	43.28	0	A₂	0.9794
226.4	44.17	1.83	A₁	0.9794
119.1	83.97	0	A₂	0.9794
88.68	112.8	1.33	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