NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3118	3.208	7.485	B_U	0.9597
3118	3.208	0	A_G	0.9597
3103	3.222	14.56	B_U	0.9597
3103	3.222	0	A_G	0.9597
3098	3.228	0	A_G	0.9597
3098	3.228	3.014	B_U	0.9597
3086	3.24	1.556	B_U	0.9597
3086	3.241	0	A_G	0.9597
3079	3.248	0	A_G	0.9597
3078	3.249	4.847	B_U	0.9597
3076	3.251	0.2358	B_U	0.9597
3076	3.251	0	A_G	0.9597
1593	6.277	0	A_G	0.9691
1576	6.345	143.8	B_U	0.9691
1566	6.384	0	A_G	0.9691
1553	6.439	421.7	B_U	0.9691
1540	6.495	0	A_G	0.9691
1513	6.607	246.4	B_U	0.9691
1501	6.663	126.6	B_U	0.9691
1493	6.698	0	A_G	0.9691
1443	6.93	90.16	B_U	0.9691
1430	6.994	0	A_G	0.9691
1429	6.997	36.25	B_U	0.9691
1428	7.003	0	A_G	0.9691
1362	7.343	0	A_G	0.9691
1352	7.399	0	A_G	0.9691
1342	7.451	486.3	B_U	0.9691
1321	7.571	0	A_G	0.9691
1289	7.757	13.88	B_U	0.9691
1259	7.942	0	A_G	0.9691
1259	7.944	43.17	B_U	0.9691
1245	8.033	21.35	B_U	0.9691
1224	8.172	0	A_G	0.9691
1221	8.19	307.7	B_U	0.9691
1178	8.486	0	A_G	0.9691
1168	8.561	17.6	B_U	0.9691
1144	8.742	0	A_G	0.9691
1137	8.792	91.91	B_U	0.9691
1124	8.895	0	A_G	0.9691
1081	9.251	14.25	B_U	0.9691
1055	9.475	0	A_G	0.9794
1053	9.496	27.94	B_U	0.9794
1016	9.847	0	A_G	0.9794
996.7	10.03	0.0005	A_U	0.9794
995.4	10.05	0	B_G	0.9794
974.8	10.26	0	B_G	0.9794
964.9	10.36	0.7855	A_U	0.9794
955.8	10.46	2.675	A_U	0.9794
945.5	10.58	0	B_G	0.9794
883.2	11.32	0	B_G	0.9794
877.8	11.39	7.399	A_U	0.9794
876.3	11.41	15.71	B_U	0.9794
867.8	11.52	0	A_G	0.9794
846.1	11.82	9.216	B_U	0.9794
836.6	11.95	0	B_G	0.9794
834.5	11.98	50.82	A_U	0.9794
771.8	12.96	0	B_G	0.9794
764.7	13.08	0	A_G	0.9794
758.9	13.18	78.23	A_U	0.9794
752.1	13.3	0	B_G	0.9794
726.5	13.77	6.761	A_U	0.9794
675.4	14.81	8.236	B_U	0.9794
674.6	14.82	0	B_G	0.9794
673.3	14.85	0	A_G	0.9794
559.3	17.88	16.66	B_U	0.9794
547.7	18.26	0	A_G	0.9794
542	18.45	1.526	A_U	0.9794
528.9	18.91	11	B_U	0.9794
511.6	19.55	5.529	A_U	0.9794
491.7	20.34	0	B_G	0.9794
468.6	21.34	12.82	B_U	0.9794
467.9	21.37	0	A_G	0.9794
451.1	22.17	0	B_G	0.9794
413.9	24.16	4.667	A_U	0.9794
369.2	27.09	0	A_G	0.9794
368.4	27.14	0	B_G	0.9794
288.2	34.69	1.656	A_U	0.9794
283	35.33	0	A_G	0.9794
218.9	45.69	6.016	A_U	0.9794
183.1	54.62	0.1502	B_U	0.9794
167.7	59.64	0	B_G	0.9794
124.7	80.16	0	B_G	0.9794
71.89	139.1	0.7408	A_U	0.9794
37.37	267.6	0.0435	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