NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1904	5.253	0	A_G	0.9097
1899	5.265	17.88	B_U	0.9097
1897	5.273	0.2008	B_U	0.9097
1887	5.299	0	A_G	0.9097
1879	5.321	0	A_G	0.9097
1851	5.401	3.692	B_U	0.9097
1752	5.709	0	A_G	0.9097
1752	5.709	149.9	B_U	0.9097
1704	5.868	0	A_G	0.9691
1704	5.869	70.84	B_U	0.9691
1499	6.673	17.06	B_U	0.9691
1495	6.69	0	A_G	0.9691
1477	6.772	0	A_G	0.9691
1466	6.823	1.836	B_U	0.9691
1441	6.938	154.4	B_U	0.9691
1440	6.942	0	A_G	0.9691
1413	7.079	0	A_G	0.9691
1365	7.324	5.158	B_U	0.9691
1352	7.396	0	A_G	0.9691
1311	7.628	9.262	B_U	0.9691
1274	7.847	0	A_G	0.9691
1232	8.115	15.66	B_U	0.9691
1221	8.192	144.9	B_U	0.9691
1208	8.279	0	A_G	0.9691
1202	8.32	56.63	B_U	0.9691
1201	8.325	0	A_G	0.9691
1152	8.681	0	A_G	0.9691
1140	8.77	0	A_G	0.9691
1136	8.804	1.57	B_U	0.9691
1128	8.863	4.338	B_U	0.9691
1103	9.07	0	A_G	0.9691
984.5	10.16	99.88	B_U	0.9794
980.3	10.2	0	A_G	0.9794
941	10.63	44.32	B_U	0.9794
928.6	10.77	0	A_G	0.9794
887	11.27	50.15	B_U	0.9794
848.1	11.79	0	A_G	0.9794
782.5	12.78	29.33	B_U	0.9794
718	13.93	0	A_G	0.9794
707.5	14.14	247.6	B_U	0.9794
705	14.18	0.0338	A_U	0.9794
703.7	14.21	0	B_G	0.9794
695.9	14.37	0	B_G	0.9794
688.4	14.53	0.5231	A_U	0.9794
665.2	15.03	0	B_G	0.9794
648.7	15.42	0	A_G	0.9794
645.5	15.49	89.79	B_U	0.9794
629.2	15.89	0.2579	A_U	0.9794
620.7	16.11	0	A_G	0.9794
581.7	17.19	0	B_G	0.9794
580.4	17.23	11.47	B_U	0.9794
564.8	17.71	0	A_G	0.9794
554.9	18.02	0	A_G	0.9794
552.7	18.09	3.927	B_U	0.9794
511.3	19.56	0.03	A_U	0.9794
503.1	19.88	21.47	B_U	0.9794
496	20.16	0	A_G	0.9794
491.3	20.35	60.63	B_U	0.9794
491.2	20.36	0	A_G	0.9794
486.3	20.56	0	B_G	0.9794
459.7	21.75	0.0641	A_U	0.9794
435.7	22.95	0	B_G	0.9794
420.1	23.8	0.1482	A_U	0.9794
414.2	24.14	0	A_G	0.9794
406	24.63	154	B_U	0.9794
405.2	24.68	733.4	B_U	0.9794
404.1	24.74	0	B_G	0.9794
398.9	25.07	0	A_G	0.9794
397.2	25.17	0.7045	B_U	0.9794
393	25.45	0	A_G	0.9794
387.7	25.8	0.0842	A_U	0.9794
373.4	26.78	0	B_G	0.9794
372.5	26.85	0.0005	A_U	0.9794
328.6	30.43	0	A_G	0.9794
328.1	30.48	0.0053	A_U	0.9794
315.7	31.68	0	B_G	0.9794
301.9	33.12	8.828	B_U	0.9794
294.6	33.95	0	B_G	0.9794
262.5	38.1	0.1385	A_U	0.9794
230.8	43.32	44.52	B_U	0.9794
229.6	43.56	0.0092	A_U	0.9794
219.9	45.48	0	A_G	0.9794
216.6	46.16	0	B_G	0.9794
215.9	46.31	421.2	B_U	0.9794
198.8	50.29	3.542	A_U	0.9794
197.1	50.74	0	B_G	0.9794
160.9	62.15	1.087	A_U	0.9794
160.6	62.25	0	A_G	0.9794
155.3	64.38	0	B_G	0.9794
129.3	77.36	0	A_G	0.9794
106.3	94.11	0	B_G	0.9794
92.39	108.2	0.0697	A_U	0.9794
53.7	186.2	0.6535	A_U	0.9794
51.86	192.8	0.0906	B_U	0.9794
46.3	216	0	B_G	0.9794
16.5	606	0.0002	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