NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3029	3.301	0	A_G	0.9595
3023	3.309	241.1	B_2U	0.9595
3010	3.322	324	B_1U	0.9595
3005	3.328	0	B_3G	0.9595
2996	3.338	0	A_G	0.9595
2990	3.344	100.5	B_2U	0.9595
2979	3.356	1.256	B_1U	0.9595
2977	3.359	0	B_3G	0.9595
1542	6.486	0	A_G	0.9523
1486	6.728	107.1	B_2U	0.9523
1481	6.754	12.66	B_1U	0.9523
1434	6.975	0	A_G	0.9523
1412	7.082	0	B_3G	0.9523
1370	7.297	1.375	B_1U	0.9523
1368	7.311	0	B_3G	0.9523
1355	7.38	38.87	B_2U	0.9523
1322	7.567	0	A_G	0.9523
1239	8.07	10.07	B_1U	0.9523
1199	8.339	0	B_3G	0.9523
1191	8.395	115.6	B_2U	0.9523
1146	8.729	11.58	B_2U	0.9523
1142	8.757	0	A_G	0.9523
1081	9.251	15.67	B_1U	0.9523
1048	9.541	0	B_3G	0.9563
1025	9.759	0	A_G	0.9563
994.3	10.06	87.08	B_2U	0.9563
889.5	11.24	0	B_3G	0.9563
869.8	11.5	0	B_2G	0.9563
860.4	11.62	0	A_U	0.9563
795.6	12.57	0	B_2G	0.9563
782.7	12.78	4.745	B_1U	0.9563
763	13.11	19.68	B_3U	0.9563
746.6	13.39	0	B_1G	0.9563
726.5	13.76	0	A_G	0.9563
707.9	14.13	0	B_2G	0.9563
698.1	14.32	121.5	B_3U	0.9563
695.6	14.38	0	A_U	0.9563
647.3	15.45	0	B_1G	0.9563
606	16.5	9.347	B_2U	0.9563
582.1	17.18	0	A_U	0.9563
505.8	19.77	0	B_2G	0.9563
504.7	19.81	0	B_3G	0.9563
501	19.96	0	A_G	0.9563
458.8	21.8	3.383	B_3U	0.9563
359.7	27.8	4.694	B_1U	0.9563
307	32.57	0	B_1G	0.9563
177.6	56.32	2.254	B_3U	0.9563
165.9	60.26	0	A_U	0.9563

Note(s):

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

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