NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3089	3.237	0	A_G	0.9597
3089	3.238	18.9	B_U	0.9597
3087	3.239	18.19	B_U	0.9597
3087	3.24	0	A_G	0.9597
3086	3.24	0	A_G	0.9597
3086	3.241	1.742	B_U	0.9597
3075	3.252	0.3184	B_U	0.9597
3074	3.253	0	A_G	0.9597
3074	3.253	0	A_G	0.9597
3073	3.254	1.537	B_U	0.9597
3073	3.254	0.2029	B_U	0.9597
3072	3.255	0	A_G	0.9597
1628	6.144	0	A_G	0.9691
1594	6.272	7.024	B_U	0.9691
1577	6.34	0	A_G	0.9691
1566	6.385	440.4	B_U	0.9691
1535	6.513	0	A_G	0.9691
1519	6.582	13.71	B_U	0.9691
1511	6.618	38.13	B_U	0.9691
1495	6.69	0	A_G	0.9691
1477	6.77	5.987	B_U	0.9691
1467	6.815	0.0676	B_U	0.9691
1467	6.818	0	A_G	0.9691
1453	6.881	0	A_G	0.9691
1428	7.004	0	A_G	0.9691
1417	7.057	3.696	B_U	0.9691
1400	7.142	0	A_G	0.9691
1395	7.167	0	A_G	0.9691
1390	7.194	33.81	B_U	0.9691
1364	7.334	208.3	B_U	0.9691
1361	7.35	126.6	B_U	0.9691
1353	7.389	0	A_G	0.9691
1313	7.615	1.517	B_U	0.9691
1305	7.663	38.58	B_U	0.9691
1294	7.726	0	A_G	0.9691
1237	8.082	0	A_G	0.9691
1227	8.15	0	A_G	0.9691
1217	8.22	2.834	B_U	0.9691
1215	8.232	0	A_G	0.9691
1208	8.279	65.7	B_U	0.9691
1204	8.307	29.19	B_U	0.9691
1171	8.541	0	A_G	0.9691
1159	8.625	0	A_G	0.9691
1145	8.732	0.6735	B_U	0.9691
1140	8.771	26.35	B_U	0.9691
1134	8.822	6.956	B_U	0.9691
1126	8.879	10.78	B_U	0.9691
1041	9.607	0	A_G	0.9794
1005	9.95	0	A_G	0.9794
991.7	10.08	0	A_G	0.9794
984.8	10.15	0	B_G	0.9794
979.6	10.21	0.004	A_U	0.9794
974.4	10.26	0.3519	A_U	0.9794
966.1	10.35	0	B_G	0.9794
958.9	10.43	0	B_G	0.9794
951.5	10.51	0	A_U	0.9794
917.6	10.9	0	A_G	0.9794
879.8	11.37	156.1	A_U	0.9794
858.1	11.65	0	B_G	0.9794
856.1	11.68	0	B_G	0.9794
818.7	12.21	0.0688	A_U	0.9794
811.1	12.33	6.216	B_U	0.9794
805.8	12.41	0.4798	A_U	0.9794
790.2	12.65	37.31	B_U	0.9794
778	12.85	0	B_G	0.9794
762	13.12	0.0506	B_U	0.9794
760.3	13.15	0	A_U	0.9794
758.5	13.18	7.607	B_U	0.9794
749.7	13.34	0	B_G	0.9794
743.2	13.45	0.0025	A_U	0.9794
740.7	13.5	0	A_G	0.9794
674.6	14.82	0	A_G	0.9794
671	14.9	0	A_G	0.9794
664	15.06	1.012	B_U	0.9794
656.2	15.24	0	B_G	0.9794
654.3	15.28	0	B_G	0.9794
623.7	16.03	0	A_G	0.9794
616.5	16.22	0	B_G	0.9794
559.2	17.88	22.4	A_U	0.9794
546.2	18.31	1.052	B_U	0.9794
544.1	18.38	0.1816	A_U	0.9794
519.3	19.26	1.065	A_U	0.9794
491	20.37	0.0008	A_U	0.9794
485.8	20.58	0	A_G	0.9794
477	20.96	0	A_G	0.9794
466.9	21.42	0	A_G	0.9794
458.6	21.8	2.154	B_U	0.9794
435.4	22.97	0	B_G	0.9794
429.7	23.27	0	B_G	0.9794
376.5	26.56	7.161	B_U	0.9794
372.7	26.83	0.2116	B_U	0.9794
363	27.55	0	A_G	0.9794
295.9	33.79	0	B_G	0.9794
293.5	34.07	0.0121	A_U	0.9794
289.3	34.56	0.1628	A_U	0.9794
279.8	35.74	0	B_G	0.9794
217.8	45.91	0	B_G	0.9794
158.1	63.26	0	B_G	0.9794
123.3	81.1	8.726	A_U	0.9794
95.16	105.1	0	A_G	0.9794
88.16	113.4	0.0057	A_U	0.9794
84.32	118.6	0.0816	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