NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1904	5.252	1.719	B_U	0.9097
1899	5.267	0	A_G	0.9097
1892	5.286	0	A_G	0.9097
1882	5.313	15.42	B_U	0.9097
1856	5.389	0	A_G	0.9097
1839	5.437	108.7	B_U	0.9097
1762	5.676	0	A_G	0.9097
1762	5.676	17.42	B_U	0.9097
1693	5.907	0	A_G	0.9523
1693	5.908	38.93	B_U	0.9523
1464	6.832	0	A_G	0.9523
1464	6.833	48.33	B_U	0.9523
1460	6.848	438.2	B_U	0.9523
1457	6.863	0	A_G	0.9523
1431	6.986	0	A_G	0.9523
1421	7.04	90.24	B_U	0.9523
1400	7.145	0	A_G	0.9523
1368	7.311	7.086	B_U	0.9523
1366	7.319	0	A_G	0.9523
1310	7.636	0.8417	B_U	0.9523
1252	7.987	0	A_G	0.9523
1232	8.119	30.67	B_U	0.9523
1217	8.217	0	A_G	0.9523
1207	8.286	16.27	B_U	0.9523
1185	8.442	0	A_G	0.9523
1178	8.487	140.2	B_U	0.9523
1153	8.677	0	A_G	0.9523
1116	8.962	14.07	B_U	0.9523
1107	9.03	48.22	B_U	0.9523
1096	9.125	0	A_G	0.9523
1037	9.648	0	A_G	0.9563
990.8	10.09	0	A_G	0.9563
973.8	10.27	42.52	B_U	0.9563
947.4	10.56	43.92	B_U	0.9563
936.7	10.68	0	A_G	0.9563
862.5	11.59	111.7	B_U	0.9563
822.9	12.15	0	A_G	0.9563
784.2	12.75	33.88	B_U	0.9563
750.1	13.33	0	B_G	0.9563
740.7	13.5	0.0808	A_U	0.9563
717.1	13.95	0	A_G	0.9563
701.6	14.25	0	B_G	0.9563
698.7	14.31	1.016	A_U	0.9563
659.1	15.17	9.622	B_U	0.9563
643.3	15.55	0	A_G	0.9563
640.9	15.6	0	B_G	0.9563
632	15.82	25.52	B_U	0.9563
617.7	16.19	0	A_G	0.9563
615.4	16.25	0.0474	A_U	0.9563
607.5	16.46	0	A_G	0.9563
602.6	16.59	0	B_G	0.9563
600.9	16.64	16.8	B_U	0.9563
590	16.95	241.4	B_U	0.9563
561.6	17.81	0	A_G	0.9563
533	18.76	15.71	B_U	0.9563
531.2	18.83	0	A_G	0.9563
527.4	18.96	0.0343	A_U	0.9563
525	19.05	0	B_G	0.9563
520	19.23	130.1	B_U	0.9563
503.8	19.85	0.3637	A_U	0.9563
502.1	19.92	380.4	B_U	0.9563
494.7	20.21	0	A_G	0.9563
492.9	20.29	0	A_G	0.9563
481.6	20.76	0.0709	A_U	0.9563
480.9	20.79	0	B_G	0.9563
474.7	21.06	42.08	B_U	0.9563
460	21.74	0	A_G	0.9563
452.3	22.11	0.0052	A_U	0.9563
448.5	22.3	0	B_G	0.9563
437.3	22.87	0	B_G	0.9563
436.2	22.93	67.02	B_U	0.9563
433.8	23.05	0	A_G	0.9563
403.7	24.77	199.9	B_U	0.9563
396.9	25.19	0	A_G	0.9563
379.1	26.38	0.017	A_U	0.9563
366.6	27.28	0	B_G	0.9563
355.3	28.15	0.0883	A_U	0.9563
352.8	28.34	0.0826	A_U	0.9563
344.8	29.01	0	A_G	0.9563
325.5	30.72	0	B_G	0.9563
309.4	32.32	3.074	B_U	0.9563
289.4	34.56	0	B_G	0.9563
261.7	38.21	0.0074	A_U	0.9563
235.5	42.45	0.277	A_U	0.9563
234.3	42.68	0.085	B_U	0.9563
197.2	50.72	0	B_G	0.9563
193.1	51.79	0	A_G	0.9563
175.3	57.06	0	B_G	0.9563
150.4	66.51	0.0847	A_U	0.9563
99.94	100.1	0.0507	A_U	0.9563
97.9	102.1	0	B_G	0.9563
96.5	103.6	0	A_G	0.9563
55.08	181.5	0	B_G	0.9563
50.88	196.5	0.0168	A_U	0.9563
49.04	203.9	0.09	B_U	0.9563
19.32	517.5	0.0202	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:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "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
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "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
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS