NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3108	3.218	4.85	A₁	0.9597
3108	3.218	19.18	B₂	0.9597
3096	3.23	11.22	A₁	0.9597
3096	3.23	4.109	B₂	0.9597
3088	3.239	0.8679	A₁	0.9597
3087	3.239	5.811	B₂	0.9597
3086	3.24	3.765	A₁	0.9597
3086	3.241	0.6279	B₂	0.9597
3084	3.243	2.766	A₁	0.9597
3083	3.243	0.5293	B₂	0.9597
3078	3.249	1.514	A₁	0.9597
1602	6.244	57.3	A₁	0.9691
1589	6.293	159.7	B₂	0.9691
1542	6.487	53.7	A₁	0.9691
1521	6.575	267.1	A₁	0.9691
1515	6.6	2.172	B₂	0.9691
1496	6.682	56.53	B₂	0.9691
1482	6.746	18.05	B₂	0.9691
1471	6.797	0.0769	A₁	0.9691
1442	6.937	0.1033	B₂	0.9691
1441	6.938	0.8028	A₁	0.9691
1426	7.012	11.59	A₁	0.9691
1416	7.064	11.26	B₂	0.9691
1399	7.147	1.968	A₁	0.9691
1389	7.201	64.12	B₂	0.9691
1366	7.319	19.7	B₂	0.9691
1362	7.343	51.42	A₁	0.9691
1329	7.526	20.27	B₂	0.9691
1310	7.632	22.34	A₁	0.9691
1260	7.935	0.6876	A₁	0.9691
1230	8.128	96.46	B₂	0.9691
1213	8.246	50.97	A₁	0.9691
1208	8.279	75.36	B₂	0.9691
1192	8.386	0.0716	A₁	0.9691
1191	8.399	4.863	B₂	0.9691
1177	8.499	14.08	B₂	0.9691
1142	8.754	2.58	A₁	0.9691
1113	8.983	8.901	B₂	0.9691
1113	8.988	0.3479	A₁	0.9691
1092	9.156	16.14	B₂	0.9691
1074	9.308	0.7805	A₁	0.9794
1045	9.565	0.0134	B₂	0.9794
1020	9.805	0.2017	B₁	0.9794
1018	9.825	0	A₂	0.9794
995.9	10.04	0.0194	B₁	0.9794
983.7	10.17	0	A₂	0.9794
979	10.21	1.079	B₁	0.9794
961.9	10.4	0	A₂	0.9794
959.1	10.43	33.6	A₁	0.9794
925.1	10.81	33.44	B₁	0.9794
924.9	10.81	34.17	B₂	0.9794
869.1	11.51	65.19	B₁	0.9794
839.7	11.91	0	A₂	0.9794
807.7	12.38	0.6487	A₁	0.9794
804.1	12.44	6.899	B₁	0.9794
796.1	12.56	0	A₂	0.9794
764.8	13.08	45.55	B₂	0.9794
758.4	13.19	15.72	B₁	0.9794
737.8	13.55	19.17	B₂	0.9794
717.3	13.94	0	A₂	0.9794
680.7	14.69	1.928	A₁	0.9794
662.7	15.09	21.7	B₁	0.9794
632.8	15.8	0.2966	A₁	0.9794
595	16.81	10.57	B₁	0.9794
557.5	17.94	0	A₂	0.9794
557.1	17.95	3.841	B₂	0.9794
552.4	18.1	1.077	A₁	0.9794
501.2	19.95	0.1283	A₁	0.9794
494.1	20.24	5.203	B₂	0.9794
488.8	20.46	1.831	B₁	0.9794
475.5	21.03	0	A₂	0.9794
458.1	21.83	0.0008	B₁	0.9794
430.7	23.22	0.7172	B₂	0.9794
414.9	24.1	0	A₂	0.9794
397.1	25.18	3.322	A₁	0.9794
372.3	26.86	2.231	B₂	0.9794
332.2	30.1	0.7527	B₁	0.9794
299.5	33.39	0.0051	A₁	0.9794
267.8	37.34	0	A₂	0.9794
241.7	41.37	4.549	B₁	0.9794
200.1	49.97	0	A₂	0.9794
167.1	59.83	11.08	B₁	0.9794
96.99	103.1	0	A₂	0.9794
92.91	107.6	3.216	B₁	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