NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1915	5.222	9.757	B_U	0.9097
1908	5.242	0	A_G	0.9097
1901	5.26	0	A_G	0.9097
1872	5.341	4.698	B_U	0.9097
1762	5.675	18.97	B_U	0.9097
1762	5.676	0	A_G	0.9097
1694	5.903	0	A_G	0.9523
1692	5.911	34.81	B_U	0.9523
1483	6.741	0	A_G	0.9523
1481	6.754	21.7	B_U	0.9523
1443	6.928	96.43	B_U	0.9523
1433	6.977	0	A_G	0.9523
1421	7.04	0	A_G	0.9523
1371	7.291	11.43	B_U	0.9523
1345	7.436	0	A_G	0.9523
1285	7.782	0.6393	B_U	0.9523
1230	8.131	0	A_G	0.9523
1212	8.251	118.2	B_U	0.9523
1193	8.385	0	A_G	0.9523
1186	8.435	16.51	B_U	0.9523
1109	9.017	7.48	B_U	0.9523
1106	9.04	0	A_G	0.9523
1081	9.248	0	A_G	0.9523
981.9	10.18	0	A_G	0.9563
952.4	10.5	101.4	B_U	0.9563
930.3	10.75	27.39	B_U	0.9563
861.8	11.6	0	A_G	0.9563
805.8	12.41	1.82	B_U	0.9563
745.3	13.42	0	A_G	0.9563
733.5	13.63	191.6	B_U	0.9563
727.2	13.75	0	B_G	0.9563
720.9	13.87	0.4974	A_U	0.9563
695.4	14.38	0	B_G	0.9563
652.4	15.33	0.1733	A_U	0.9563
631.5	15.84	0	A_G	0.9563
616.5	16.22	73.58	B_U	0.9563
603.1	16.58	0	A_G	0.9563
591.9	16.89	0	B_G	0.9563
589.2	16.97	0	A_G	0.9563
587.3	17.03	6.125	B_U	0.9563
537.1	18.62	0.0774	A_U	0.9563
535.5	18.67	0	A_G	0.9563
530.6	18.85	138.6	B_U	0.9563
522.5	19.14	0	A_G	0.9563
509.2	19.64	0	B_G	0.9563
506.5	19.74	67.43	B_U	0.9563
490.2	20.4	0.0733	A_U	0.9563
470.8	21.24	0	B_G	0.9563
465.6	21.48	0	A_G	0.9563
464.9	21.51	173.8	B_U	0.9563
451.2	22.16	0.0146	A_U	0.9563
437.9	22.84	0	A_G	0.9563
435.6	22.96	84.76	B_U	0.9563
426.3	23.46	0	B_G	0.9563
406.3	24.61	0	A_G	0.9563
403.4	24.79	167.4	B_U	0.9563
382.3	26.16	0.0009	A_U	0.9563
364.7	27.42	0	B_G	0.9563
357.8	27.95	0.1765	A_U	0.9563
320.7	31.18	1.195	B_U	0.9563
318.3	31.42	0.0684	A_U	0.9563
282.9	35.34	0	B_G	0.9563
255.5	39.14	0	B_G	0.9563
223.2	44.8	0	A_G	0.9563
216	46.3	0.1551	A_U	0.9563
190	52.63	0	A_G	0.9563
160.1	62.46	0.0322	A_U	0.9563
146.9	68.09	0	B_G	0.9563
85.24	117.3	0.0458	B_U	0.9563
79.05	126.5	0	B_G	0.9563
72.3	138.3	0.0859	A_U	0.9563
28.09	356	0.0228	A_U	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(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