NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3125	3.2	0	A	0.9595
3123	3.202	1.017	B₂	0.9595
3115	3.21	8.253	B₁	0.9595
3111	3.214	0.0001	B₃	0.9595
3107	3.218	0	A	0.9595
3102	3.223	0.1396	B₁	0.9595
3100	3.226	0.0621	B₂	0.9595
3097	3.229	0.0184	B₃	0.9595
3090	3.236	0	A	0.9595
3090	3.237	0.0056	B₁	0.9595
1591	6.286	0	A	0.9523
1550	6.45	569.7	B₁	0.9523
1498	6.676	26.03	B₂	0.9523
1488	6.721	0.7434	B₃	0.9523
1481	6.754	0	A	0.9523
1448	6.906	50.25	B₁	0.9523
1424	7.024	1.604	B₃	0.9523
1411	7.085	16.88	B₂	0.9523
1345	7.435	34.01	B₂	0.9523
1339	7.469	1.401	B₃	0.9523
1317	7.59	0.0535	B₃	0.9523
1314	7.612	0	A	0.9523
1264	7.911	2.519	B₂	0.9523
1221	8.187	0	A	0.9523
1192	8.39	61.19	B₁	0.9523
1171	8.54	0.263	B₃	0.9523
1161	8.613	7.951	B₂	0.9523
1090	9.174	0.2187	B₃	0.9523
1084	9.221	9.92	B₂	0.9523
1019	9.815	1.655	B₃	0.9563
1018	9.821	0.0154	B₂	0.9563
1012	9.883	0.0036	B₁	0.9563
1004	9.965	0	A	0.9563
993.8	10.06	11.92	B₁	0.9563
992.5	10.08	0	A	0.9563
991.6	10.08	5.434	B₁	0.9563
986.6	10.14	0	A	0.9563
946.2	10.57	0.7534	B₂	0.9563
941.1	10.63	3.403	B₃	0.9563
940.8	10.63	139	B₁	0.9563
814.8	12.27	0	A	0.9563
808.7	12.37	3.037	B₂	0.9563
803.5	12.44	2.098	B₁	0.9563
756.7	13.22	100.9	B₃	0.9563
730.5	13.69	0	A	0.9563
650.4	15.37	3.743	B₂	0.9563
639.8	15.63	66.15	B₃	0.9563
607.1	16.47	29.39	B₁	0.9563
605	16.53	3.286	B₂	0.9563
584.7	17.1	0.146	B₃	0.9563
490.7	20.38	0.0888	B₂	0.9563
438.8	22.79	1.022	B₃	0.9563
390	25.64	0	A	0.9563
377.3	26.5	0.105	B₃	0.9563
373	26.81	0.0067	B₁	0.9563
323.8	30.88	0	A	0.9563
220.7	45.32	0.0001	B₂	0.9563
151.2	66.16	0.0734	B₂	0.9563
80.14	124.8	1.55	B₃	0.9563
64.31	155.5	0	A	0.9563

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=1) guess=check geom=check

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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
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