NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1896	5.275	4.846	B_U	0.9097
1891	5.288	0	A_G	0.9097
1882	5.313	0	A_G	0.9097
1874	5.338	17.08	B_U	0.9097
1848	5.412	0	A_G	0.9097
1832	5.459	130.4	B_U	0.9097
1751	5.712	0	A_G	0.9097
1751	5.713	142.9	B_U	0.9097
1703	5.873	0	A_G	0.9691
1703	5.874	51.56	B_U	0.9691
1477	6.772	228.6	B_U	0.9691
1472	6.792	0	A_G	0.9691
1463	6.833	0	A_G	0.9691
1462	6.84	331.7	B_U	0.9691
1448	6.906	0	A_G	0.9691
1437	6.959	79.82	B_U	0.9691
1416	7.061	0	A_G	0.9691
1374	7.28	0.1701	B_U	0.9691
1370	7.297	0	A_G	0.9691
1321	7.571	1.051	B_U	0.9691
1266	7.902	0	A_G	0.9691
1244	8.042	34.71	B_U	0.9691
1229	8.134	0	A_G	0.9691
1222	8.182	12.83	B_U	0.9691
1212	8.25	0	A_G	0.9691
1191	8.399	153.3	B_U	0.9691
1170	8.549	0	A_G	0.9691
1147	8.721	13.47	B_U	0.9691
1130	8.847	0	A_G	0.9691
1127	8.87	98.82	B_U	0.9691
1058	9.449	0	A_G	0.9794
1004	9.955	0	A_G	0.9794
983.7	10.17	55.51	B_U	0.9794
958.4	10.43	43.78	B_U	0.9794
949.3	10.53	0	A_G	0.9794
884.5	11.31	111.9	B_U	0.9794
865	11.56	0	A_G	0.9794
803.6	12.44	52	B_U	0.9794
740.6	13.5	0	B_G	0.9794
731.7	13.67	0.6304	A_U	0.9794
726.5	13.77	0	A_G	0.9794
685.6	14.59	0	B_G	0.9794
685.3	14.59	1.133	A_U	0.9794
664.9	15.04	11.26	B_U	0.9794
655.5	15.26	12.4	B_U	0.9794
639.2	15.64	0	B_G	0.9794
637.5	15.69	0	A_G	0.9794
624.8	16.01	0	A_G	0.9794
616.1	16.23	0.004	A_U	0.9794
601.9	16.61	0	B_G	0.9794
588.5	16.99	0	A_G	0.9794
581.6	17.19	88.25	B_U	0.9794
579.5	17.26	119.6	B_U	0.9794
552.2	18.11	0	A_G	0.9794
506.8	19.73	8.427	B_U	0.9794
497.5	20.1	0.256	A_U	0.9794
496.8	20.13	0	B_G	0.9794
494.4	20.23	0	A_G	0.9794
492.1	20.32	77.44	B_U	0.9794
472.8	21.15	0	A_G	0.9794
466.4	21.44	0.3243	A_U	0.9794
444.4	22.5	0.013	A_U	0.9794
442.7	22.59	0	B_G	0.9794
440.4	22.71	233.7	B_U	0.9794
426.4	23.45	0	A_G	0.9794
416.6	24.01	0	A_G	0.9794
415.3	24.08	301	B_U	0.9794
412.3	24.26	0.0451	A_U	0.9794
407.3	24.55	0	B_G	0.9794
396	25.25	240.1	B_U	0.9794
395.4	25.29	0	B_G	0.9794
392.1	25.51	0	A_G	0.9794
361.9	27.63	0.0687	A_U	0.9794
346.2	28.88	0.199	A_U	0.9794
341.7	29.26	0	A_G	0.9794
322.1	31.05	0	B_G	0.9794
308.8	32.38	16.37	B_U	0.9794
289.8	34.51	0	B_G	0.9794
260.7	38.36	0.002	A_U	0.9794
238.2	41.98	0.0543	A_U	0.9794
234.1	42.72	10.91	B_U	0.9794
215.7	46.36	0	A_G	0.9794
214.4	46.65	367.4	B_U	0.9794
201.3	49.68	0	B_G	0.9794
198.1	50.47	3.215	A_U	0.9794
194.4	51.43	0	B_G	0.9794
193.6	51.66	0	A_G	0.9794
176.8	56.55	0	B_G	0.9794
149.5	66.91	1.387	A_U	0.9794
101.9	98.18	0.0066	A_U	0.9794
97.9	102.1	0	B_G	0.9794
96.42	103.7	0	A_G	0.9794
56.17	178	0	B_G	0.9794
51.04	195.9	0.4703	A_U	0.9794
48.54	206	0.2188	B_U	0.9794
19.81	504.8	0.006	A_U	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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