NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1906	5.246	1.888	B_U	0.9097
1904	5.252	0	A_G	0.9097
1853	5.397	0	A_G	0.9097
1830	5.464	93.26	B_U	0.9097
1746	5.729	0	A_G	0.9097
1745	5.732	31.76	B_U	0.9097
1677	5.961	19.17	B_U	0.9523
1675	5.969	0	A_G	0.9523
1467	6.818	239	B_U	0.9523
1464	6.829	0	A_G	0.9523
1427	7.006	0	A_G	0.9523
1409	7.099	88.77	B_U	0.9523
1391	7.192	0	A_G	0.9523
1385	7.22	4.694	B_U	0.9523
1375	7.274	0	A_G	0.9523
1286	7.775	58.05	B_U	0.9523
1229	8.139	0	A_G	0.9523
1218	8.207	24.84	B_U	0.9523
1201	8.324	0	A_G	0.9523
1157	8.643	50.75	B_U	0.9523
1130	8.847	10.18	B_U	0.9523
1107	9.032	0	A_G	0.9523
1101	9.081	0	A_G	0.9523
980.5	10.2	0	A_G	0.9563
976.5	10.24	80.3	B_U	0.9563
927.9	10.78	57.32	B_U	0.9563
910.2	10.99	0	A_G	0.9563
866.3	11.54	65.85	B_U	0.9563
760.9	13.14	0	A_G	0.9563
745.9	13.41	0	B_G	0.9563
733.2	13.64	0.0023	A_U	0.9563
658.7	15.18	1.618	B_U	0.9563
654.3	15.28	12.78	B_U	0.9563
650.7	15.37	0	B_G	0.9563
645.1	15.5	0	A_G	0.9563
633.1	15.8	0.4439	A_U	0.9563
629.4	15.89	0	A_G	0.9563
612.7	16.32	0	B_G	0.9563
608.1	16.44	38.2	B_U	0.9563
589.1	16.97	0	A_G	0.9563
536	18.66	187.8	B_U	0.9563
533.1	18.76	0	A_G	0.9563
521.7	19.17	0.7382	A_U	0.9563
520.4	19.22	0	B_G	0.9563
514.2	19.45	132.3	B_U	0.9563
505.6	19.78	0.0538	A_U	0.9563
491.3	20.35	0	A_G	0.9563
485.1	20.61	6.29	B_U	0.9563
471.5	21.21	0	A_G	0.9563
470.1	21.27	0.0076	A_U	0.9563
458.7	21.8	0	B_G	0.9563
441.2	22.67	0	B_G	0.9563
432.2	23.14	115.4	B_U	0.9563
432.1	23.14	0	A_G	0.9563
407.6	24.53	422.2	B_U	0.9563
399.9	25.01	0	A_G	0.9563
377.4	26.5	0.2507	A_U	0.9563
363.4	27.52	0	B_G	0.9563
346	28.91	0.0179	A_U	0.9563
340.8	29.34	42.92	B_U	0.9563
334.3	29.92	0.1766	A_U	0.9563
314.5	31.8	0	A_G	0.9563
292.6	34.18	0	B_G	0.9563
252.2	39.66	0	B_G	0.9563
205.4	48.69	0.0447	A_U	0.9563
180.7	55.34	0	A_U	0.9563
125.7	79.55	0	B_G	0.9563
119.1	83.96	0	A_G	0.9563
113.3	88.29	0	B_G	0.9563
68.45	146.1	0.0361	B_U	0.9563
63.03	158.7	0.1531	A_U	0.9563
37.91	263.8	0.0093	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