NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3114	3.211	0	A_G	0.9595
3114	3.212	0.0889	B_2U	0.9595
3102	3.224	0.0074	B_1U	0.9595
3101	3.224	0	B_3G	0.9595
3086	3.24	0	A_G	0.9595
3084	3.242	1.361	B_2U	0.9595
3084	3.243	0.0006	B_1U	0.9595
3082	3.245	0	B_3G	0.9595
1556	6.428	0	A_G	0.9523
1514	6.603	17.7	B_2U	0.9523
1492	6.701	97.68	B_1U	0.9523
1461	6.844	0	A_G	0.9523
1452	6.889	0	B_3G	0.9523
1431	6.989	0	B_3G	0.9523
1402	7.133	16.34	B_1U	0.9523
1367	7.315	20.15	B_2U	0.9523
1355	7.38	0	A_G	0.9523
1276	7.839	8.983	B_1U	0.9523
1235	8.097	0	B_3G	0.9523
1211	8.259	193.7	B_2U	0.9523
1184	8.446	0	A_G	0.9523
1174	8.516	49.66	B_2U	0.9523
1096	9.126	7.116	B_1U	0.9523
1090	9.173	0	B_3G	0.9523
1036	9.655	0	A_G	0.9563
1021	9.796	0	B_2G	0.9563
1017	9.837	0	A_U	0.9563
1006	9.942	21.52	B_2U	0.9563
984.7	10.16	2.121	B_3U	0.9563
960.7	10.41	0	B_1G	0.9563
929.7	10.76	0	B_3G	0.9563
920.1	10.87	0	B_2G	0.9563
857.2	11.67	0	A_U	0.9563
797.3	12.54	0.0032	B_1U	0.9563
765	13.07	115.3	B_3U	0.9563
750.6	13.32	0	A_G	0.9563
738.4	13.54	0	B_1G	0.9563
727.9	13.74	0	B_2G	0.9563
607.7	16.46	7.257	B_2U	0.9563
556.4	17.97	0	A_U	0.9563
506.1	19.76	0	A_G	0.9563
472.3	21.17	0	B_3G	0.9563
436.4	22.91	0	B_2G	0.9563
419.7	23.83	24.06	B_3U	0.9563
367.3	27.22	0	B_1G	0.9563
354.4	28.22	0.0791	B_1U	0.9563
179.2	55.79	0	A_U	0.9563
154.8	64.61	3.175	B_3U	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