NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1902	5.257	0	A_G	0.9097
1891	5.289	0.3362	B_U	0.9097
1869	5.35	433	B_U	0.9097
1863	5.369	0	A_G	0.9097
1790	5.585	6.987	B_U	0.9097
1662	6.016	0	A_G	0.9523
1521	6.573	0	A_G	0.9523
1488	6.72	225.4	B_U	0.9523
1471	6.799	1.825	B_U	0.9523
1409	7.097	0	A_G	0.9523
1378	7.257	0	A_G	0.9523
1334	7.496	0	A_G	0.9523
1332	7.507	1.142	B_U	0.9523
1231	8.124	59.01	B_U	0.9523
1229	8.138	0.8931	B_U	0.9523
1208	8.277	0.7408	B_U	0.9523
1150	8.694	3.261	B_U	0.9523
1145	8.732	0	A_G	0.9523
1063	9.409	3.406	B_U	0.9523
1061	9.429	0	A_G	0.9563
1042	9.599	0	A_G	0.9563
985.7	10.15	50.52	B_U	0.9563
978.2	10.22	115.8	B_U	0.9563
964.9	10.36	0	A_G	0.9563
958.9	10.43	0	A_G	0.9563
911.9	10.97	0	A_G	0.9563
775.2	12.9	2.991	B_U	0.9563
774	12.92	0	A_G	0.9563
746.3	13.4	39.25	B_U	0.9563
726.6	13.76	0	A_G	0.9563
721.8	13.85	0	B_G	0.9563
695.5	14.38	0.0002	A_U	0.9563
692.3	14.45	0.3242	A_U	0.9563
678.4	14.74	6.416	B_U	0.9563
626.5	15.96	0	B_G	0.9563
625.9	15.98	0	B_G	0.9563
613.4	16.3	0.0467	A_U	0.9563
583.8	17.13	0	A_G	0.9563
576.3	17.35	0	A_G	0.9563
532.4	18.78	0	B_G	0.9563
513.3	19.48	84.94	B_U	0.9563
512.9	19.5	0.0002	A_U	0.9563
512.3	19.52	2.075	A_U	0.9563
509.5	19.63	55.88	B_U	0.9563
488.6	20.47	0	A_G	0.9563
486.2	20.57	0	A_U	0.9563
484.1	20.66	0	A_G	0.9563
476.6	20.98	0	A_G	0.9563
472.7	21.15	0	B_G	0.9563
455.5	21.95	0.2707	B_U	0.9563
442.5	22.6	0	A_G	0.9563
432.7	23.11	1.473	B_U	0.9563
423.9	23.59	0.2094	B_U	0.9563
419.7	23.83	0	B_G	0.9563
419.1	23.86	0.0001	B_U	0.9563
342.8	29.17	0	A_G	0.9563
339.6	29.45	0	B_G	0.9563
319	31.35	0	B_G	0.9563
305.7	32.71	0.512	A_U	0.9563
299.2	33.42	0	A_U	0.9563
219.6	45.54	0	B_G	0.9563
148.8	67.22	0	B_G	0.9563
146	68.5	0.0288	A_U	0.9563
119	84.03	0	A_G	0.9563
78.18	127.9	0.0113	A_U	0.9563
75.32	132.8	0	A_U	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq int=grid=ultrafine guess=check geom=check
# io (5/13=1,5/22=1012,5/37=1) scf=novaracc

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