NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3114	3.212	0.0297	A	0.9595
3109	3.216	0.4865	A	0.9595
3102	3.224	0.3073	A	0.9595
3094	3.232	1.079	A	0.9595
3089	3.238	0.1324	A	0.9595
3086	3.241	0.2821	A	0.9595
3083	3.244	0.9848	A	0.9595
1527	6.547	4.584	A	0.9523
1498	6.674	31.2	A	0.9523
1478	6.766	50	A	0.9523
1472	6.792	27.98	A	0.9523
1438	6.954	20.5	A	0.9523
1408	7.101	41.91	A	0.9523
1366	7.322	14.29	A	0.9523
1337	7.482	21.6	A	0.9523
1291	7.744	44.49	A	0.9523
1266	7.902	24.62	A	0.9523
1240	8.065	2.904	A	0.9523
1206	8.29	235.9	A	0.9523
1178	8.488	25.18	A	0.9523
1150	8.694	4.302	A	0.9523
1099	9.102	29.24	A	0.9523
1040	9.62	5.704	A	0.9563
1023	9.775	1.657	A	0.9563
1011	9.895	17.01	A	0.9563
988	10.12	5.921	A	0.9563
971.3	10.3	2.476	A	0.9563
941	10.63	10.87	A	0.9563
905.5	11.04	40.87	A	0.9563
871.7	11.47	16.98	A	0.9563
819.6	12.2	42.02	A	0.9563
768.8	13.01	24.42	A	0.9563
754.1	13.26	35.19	A	0.9563
738.6	13.54	21.73	A	0.9563
667.5	14.98	277.5	A	0.9563
624.2	16.02	29.4	A	0.9563
572.2	17.48	13.51	A	0.9563
497.6	20.1	6.815	A	0.9563
462.3	21.63	34.91	A	0.9563
438.1	22.83	15.16	A	0.9563
398.8	25.07	54.96	A	0.9563
356.8	28.02	4.129	A	0.9563
272.5	36.7	243	A	0.9563
175	57.13	13.14	A	0.9563
154.2	64.86	7.705	A	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