NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1843	5.427	0	A_G	0.9097
1842	5.43	22.62	B_U	0.9097
1807	5.534	0	A_G	0.9097
1806	5.538	119.5	B_U	0.9097
1569	6.375	15.15	B_U	0.9691
1563	6.397	0	A_G	0.9691
1542	6.483	0	A_G	0.9691
1541	6.487	11.39	B_U	0.9691
1483	6.742	0	A_G	0.9691
1474	6.786	6.041	B_U	0.9691
1461	6.846	0	A_G	0.9691
1454	6.877	50.42	B_U	0.9691
1448	6.906	0	A_G	0.9691
1445	6.92	44.68	B_U	0.9691
1434	6.974	0	A_G	0.9691
1417	7.058	32.22	B_U	0.9691
1411	7.089	0	A_G	0.9691
1385	7.221	0	A_G	0.9691
1378	7.255	60.07	B_U	0.9691
1322	7.565	27.41	B_U	0.9691
1304	7.67	256	B_U	0.9691
1301	7.685	0	A_G	0.9691
1286	7.778	0	A_G	0.9691
1271	7.87	52.94	B_U	0.9691
1262	7.923	0	A_G	0.9691
1242	8.052	12.35	B_U	0.9691
1212	8.248	0	A_G	0.9691
1204	8.305	10.4	B_U	0.9691
1185	8.436	41.97	B_U	0.9691
1185	8.44	0	A_G	0.9691
1136	8.8	0	A_G	0.9691
1102	9.076	0	A_G	0.9691
1064	9.394	15.71	B_U	0.9794
1048	9.54	5.853	B_U	0.9794
1010	9.904	0	A_G	0.9794
965.8	10.35	3.973	B_U	0.9794
918.1	10.89	0	A_G	0.9794
895.5	11.17	41.62	B_U	0.9794
884.7	11.3	0	A_G	0.9794
872.2	11.47	38.92	B_U	0.9794
836.1	11.96	0	A_G	0.9794
761.2	13.14	43.77	B_U	0.9794
760.6	13.15	0	B_G	0.9794
755.5	13.24	0.267	A_U	0.9794
748.5	13.36	0	A_G	0.9794
743.3	13.45	0	B_G	0.9794
738.8	13.54	0.0167	A_U	0.9794
708.1	14.12	0	B_G	0.9794
705.1	14.18	10.55	B_U	0.9794
653.6	15.3	0	A_G	0.9794
641.6	15.59	0.7251	A_U	0.9794
634.7	15.76	2.891	B_U	0.9794
628.5	15.91	0	A_G	0.9794
615.4	16.25	3.377	B_U	0.9794
607.1	16.47	0	B_G	0.9794
603	16.58	0	A_G	0.9794
598	16.72	2.599	A_U	0.9794
582.8	17.16	0	A_G	0.9794
563.9	17.74	3.72	B_U	0.9794
554.5	18.03	0	B_G	0.9794
528.9	18.91	1.577	A_U	0.9794
521	19.19	0	A_G	0.9794
515.3	19.41	95.29	B_U	0.9794
492.7	20.3	0	B_G	0.9794
470.2	21.27	64.77	B_U	0.9794
465.1	21.5	0	A_G	0.9794
462.7	21.61	159.7	B_U	0.9794
458.6	21.81	0	A_G	0.9794
438.2	22.82	74.45	B_U	0.9794
435.7	22.95	0.0068	A_U	0.9794
435.6	22.95	0	A_G	0.9794
432.8	23.11	0.0315	A_U	0.9794
429.3	23.29	0	B_G	0.9794
427.6	23.39	15.99	B_U	0.9794
420.4	23.78	0	B_G	0.9794
420.2	23.8	0	A_G	0.9794
414.3	24.14	2.135	A_U	0.9794
391.4	25.55	0	B_G	0.9794
378.7	26.41	1.968	A_U	0.9794
360.4	27.75	0.0133	A_U	0.9794
334.8	29.87	2.597	B_U	0.9794
334.6	29.88	0	B_G	0.9794
325.2	30.75	0.5123	A_U	0.9794
308.4	32.43	0	B_G	0.9794
274.5	36.43	0	B_G	0.9794
236.9	42.21	0.023	A_U	0.9794
230.2	43.43	0	A_G	0.9794
206.5	48.42	0	B_G	0.9794
188.7	53	0	A_G	0.9794
180.6	55.38	0.0126	A_U	0.9794
125.8	79.48	0	B_G	0.9794
121.9	82.04	0.0161	A_U	0.9794
88.48	113	0.0247	B_U	0.9794
66	151.5	0	B_G	0.9794
46.67	214.3	0.1551	A_U	0.9794
25.58	390.9	0.0017	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