NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3070	3.257	0	A_G	0.9597
3070	3.258	88.43	B_U	0.9597
3055	3.273	0	A_G	0.9597
3055	3.273	96.75	A_U	0.9597
3048	3.281	0	B_G	0.9597
3048	3.281	26.74	A_U	0.9597
3043	3.287	9.948	B_U	0.9597
3043	3.287	0	A_G	0.9597
3038	3.291	0	B_G	0.9597
3038	3.291	8.362	B_U	0.9597
2767	3.614	47.88	B_U	0.9597
2750	3.636	0	A_G	0.9597
1610	6.21	7.561	B_U	0.9691
1570	6.371	0	A_G	0.9691
1553	6.44	6.308	A_U	0.9691
1547	6.464	0	B_G	0.9691
1510	6.622	0	A_G	0.9691
1504	6.65	0	B_G	0.9691
1472	6.793	1.673	B_U	0.9691
1452	6.885	7.41	A_U	0.9691
1426	7.013	0	B_G	0.9691
1359	7.358	16.6	A_U	0.9691
1357	7.37	0	A_G	0.9691
1356	7.374	0	B_G	0.9691
1355	7.38	31.44	B_U	0.9691
1331	7.516	0	A_G	0.9691
1271	7.867	0	A_G	0.9691
1271	7.868	2.333	A_U	0.9691
1268	7.885	0	B_G	0.9691
1257	7.957	0.3267	A_U	0.9691
1255	7.968	3.118	B_U	0.9691
1222	8.184	0	B_G	0.9691
1202	8.318	2.389	A_U	0.9691
1151	8.686	24.74	B_U	0.9691
1150	8.695	0	B_G	0.9691
1125	8.892	0	A_G	0.9691
1112	8.993	0	A_G	0.9691
1107	9.032	1.957	A_U	0.9691
1071	9.335	0.3072	B_U	0.9794
1056	9.473	0	A_G	0.9794
1041	9.602	0	B_G	0.9794
997.1	10.03	4.783	A_U	0.9794
959	10.43	0	A_G	0.9794
953.4	10.49	2.686	B_U	0.9794
934.2	10.7	11.33	B_U	0.9794
931.7	10.73	0.5416	A_U	0.9794
929.8	10.76	0	A_G	0.9794
913	10.95	0	A_G	0.9794
905.7	11.04	0	B_G	0.9794
903.9	11.06	0.4859	A_U	0.9794
861.9	11.6	0.0902	A_U	0.9794
851.9	11.74	100.4	B_U	0.9794
817.3	12.24	0	B_G	0.9794
781.7	12.79	0	A_G	0.9794
780	12.82	5.537	B_U	0.9794
767.6	13.03	0	A_G	0.9794
748.9	13.35	11.76	B_U	0.9794
728.6	13.72	0	B_G	0.9794
683	14.64	5.716	B_U	0.9794
641.8	15.58	15.7	B_U	0.9794
603.2	16.58	0.0947	A_U	0.9794
573.2	17.45	0	A_G	0.9794
555	18.02	0	A_G	0.9794
529.6	18.88	0	B_G	0.9794
513.2	19.49	0.006	A_U	0.9794
496	20.16	0	B_G	0.9794
477.5	20.94	0.8227	B_U	0.9794
448.9	22.28	0	A_G	0.9794
442.4	22.6	2.043	B_U	0.9794
392.9	25.45	0	B_G	0.9794
387.9	25.78	0.2599	A_U	0.9794
384.4	26.01	0	A_G	0.9794
349.5	28.61	6.312	A_U	0.9794
242.2	41.29	0	B_G	0.9794
242.1	41.3	0	A_G	0.9794
203.7	49.08	3.222	B_U	0.9794
130.7	76.53	0.0001	A_U	0.9794
89.85	111.3	0.4709	B_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