NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3115	3.21	0.3646	A₁	0.9844
3115	3.21	40.29	B₂	0.9844
3109	3.217	12.03	B₁	0.9844
3108	3.218	0	A₂	0.9844
3104	3.221	0.3255	A₁	0.9844
3104	3.222	233.8	B₁	0.9844
3093	3.233	0.0205	A₁	0.9844
3091	3.235	6.039	B₂	0.9844
3090	3.236	6.318	B₁	0.9844
3090	3.236	0	A₂	0.9844
3090	3.236	22.25	B₂	0.9844
3088	3.238	0	A₂	0.9844
3082	3.245	0.1195	A₁	0.9844
3081	3.245	11.65	B₂	0.9844
3073	3.254	0.0218	A₁	0.9844
3073	3.254	21.84	B₁	0.9844
3070	3.257	8.844	B₂	0.9844
3070	3.257	0	A₂	0.9844
3063	3.264	0.0105	A₁	0.9844
3063	3.264	17.17	B₁	0.9844
3061	3.267	17.33	B₂	0.9844
3061	3.267	0	A₂	0.9844
1578	6.337	44.75	B₂	0.978
1576	6.344	0	A₂	0.978
1566	6.387	9.286	B₂	0.978
1562	6.401	1.11	A₁	0.978
1560	6.411	0	A₂	0.978
1549	6.455	5.145	B₂	0.978
1535	6.515	3.904	B₂	0.978
1533	6.521	21.78	B₁	0.978
1533	6.521	0	A₂	0.978
1515	6.601	0.4254	A₁	0.978
1513	6.611	0	A₂	0.978
1505	6.642	1626	B₁	0.978
1498	6.675	0.1073	A₁	0.978
1490	6.711	1201	B₁	0.978
1472	6.796	0.0253	A₁	0.978
1470	6.804	0	A₂	0.978
1457	6.863	249	B₁	0.978
1447	6.912	0.3945	A₁	0.978
1440	6.942	0.8236	B₁	0.978
1438	6.953	2.084	B₂	0.978
1426	7.014	0	A₂	0.978
1422	7.031	0.1253	B₁	0.978
1397	7.159	0.0154	A₁	0.978
1387	7.21	15.55	B₂	0.978
1385	7.218	0.0227	A₁	0.978
1378	7.256	370.7	B₁	0.978
1370	7.301	0.4303	A₁	0.978
1365	7.325	1794	B₁	0.978
1360	7.351	85.99	B₁	0.978
1357	7.369	0	A₂	0.978
1343	7.444	2.895	B₂	0.978
1342	7.453	1.046	A₁	0.978
1317	7.595	39.52	B₁	0.978
1316	7.598	0	A₂	0.978
1304	7.666	0.8405	A₁	0.978
1301	7.689	0	A₂	0.978
1298	7.707	2.234	B₂	0.978
1283	7.792	1.081	B₁	0.978
1277	7.829	0	A₂	0.978
1270	7.872	17.77	B₂	0.978
1268	7.885	0.2938	A₁	0.978
1268	7.888	0	A₂	0.978
1251	7.994	0.1239	B₂	0.978
1249	8.009	0.0232	A₁	0.978
1245	8.033	570	B₁	0.978
1235	8.098	15.62	B₂	0.978
1217	8.216	0	A₂	0.978
1204	8.305	0	A₂	0.978
1198	8.349	33.04	B₁	0.978
1189	8.409	2.681	B₂	0.978
1187	8.426	0.464	A₁	0.978
1184	8.446	0	A₂	0.978
1178	8.491	13.73	B₁	0.978
1171	8.543	0.0099	A₁	0.978
1170	8.548	99.03	B₁	0.978
1117	8.955	0	A₂	0.978
1115	8.968	0.3599	B₂	0.978
1111	9.004	6.022	B₂	0.978
1098	9.11	0.0644	A₁	0.978
1089	9.181	0.9019	B₁	0.9908
1080	9.259	0	A₂	0.9908
1031	9.703	0.0208	A₁	0.9908
1021	9.795	0.1917	B₁	0.9908
1021	9.796	0	A₁	0.9908
996.6	10.03	0.1261	B₂	0.9908
993.1	10.07	0	B₂	0.9908
993.1	10.07	0	A₂	0.9908
973.4	10.27	0.0005	B₂	0.9908
972.2	10.29	1.449	A₁	0.9908
959.1	10.43	0.0347	B₁	0.9908
959.1	10.43	11.41	A₁	0.9908
947	10.56	0.2132	B₂	0.9908
917.5	10.9	0	A₂	0.9908
917.1	10.9	0.5493	B₂	0.9908
913.1	10.95	0	A₂	0.9908
912.3	10.96	0.0489	B₂	0.9908
907.2	11.02	1.764	B₁	0.9908
905	11.05	127.7	A₁	0.9908
889.7	11.24	0	A₂	0.9908
888.7	11.25	0.982	B₁	0.9908
876	11.42	4.915	B₁	0.9908
872.7	11.46	0.0485	B₂	0.9908
869	11.51	0	A₂	0.9908
848.5	11.79	2.691	A₁	0.9908
846.3	11.82	0.7192	B₁	0.9908
840.9	11.89	0.0108	B₂	0.9908
840.5	11.9	0.0101	A₁	0.9908
838.8	11.92	0	A₂	0.9908
816	12.26	0	A₂	0.9908
810.9	12.33	0.0064	B₂	0.9908
790.5	12.65	60.93	A₁	0.9908
777.7	12.86	19.04	B₁	0.9908
770.5	12.98	0.0343	A₁	0.9908
754.1	13.26	9.481	B₁	0.9908
753.9	13.27	0.9067	B₂	0.9908
753.8	13.27	0.0475	A₁	0.9908
749.6	13.34	0	A₂	0.9908
748.5	13.36	0.3674	B₂	0.9908
745.5	13.41	0.0128	B₂	0.9908
744.5	13.43	111.2	A₁	0.9908
744.3	13.44	0.5968	B₁	0.9908
723.1	13.83	0	A₂	0.9908
712.4	14.04	0.1498	B₂	0.9908
700.1	14.28	0	A₂	0.9908
700	14.29	20.72	A₁	0.9908
675.5	14.8	0	A₂	0.9908
663.2	15.08	0.0061	B₂	0.9908
653.4	15.3	0.0206	A₁	0.9908
651.2	15.36	0.0002	B₂	0.9908
636	15.72	5.678	B₁	0.9908
627.4	15.94	0.0015	A₁	0.9908
624.2	16.02	0	A₂	0.9908
616.1	16.23	26.81	B₁	0.9908
594.5	16.82	1.101	B₁	0.9908
567.4	17.63	0.1549	B₂	0.9908
550.4	18.17	0	A₂	0.9908
547.1	18.28	0	A₂	0.9908
534	18.73	0.0002	B₂	0.9908
525.4	19.03	0	B₂	0.9908
516	19.38	49.65	B₁	0.9908
512.7	19.51	0.0456	B₂	0.9908
500	20	0.0452	A₁	0.9908
499.8	20.01	0	A₂	0.9908
495.6	20.18	0.1142	A₁	0.9908
458.9	21.79	0.0046	B₁	0.9908
458.2	21.82	21.21	A₁	0.9908
440.2	22.72	11.02	A₁	0.9908
436.7	22.9	0	A₂	0.9908
436.3	22.92	0.6079	B₁	0.9908
412.9	24.22	0.003	A₁	0.9908
406.7	24.59	4.918	B₁	0.9908
400.1	24.99	2.808	A₁	0.9908
393.5	25.41	2.354	B₁	0.9908
387.6	25.8	0.0501	B₂	0.9908
387.1	25.83	0	A₂	0.9908
350.8	28.51	0.0177	B₂	0.9908
335.3	29.82	0.1189	A₁	0.9908
303.7	32.93	0.0877	B₁	0.9908
299.4	33.4	0	A₂	0.9908
273.7	36.54	0.0077	B₂	0.9908
272.1	36.76	1.569	B₁	0.9908
256.1	39.05	0	A₂	0.9908
220.1	45.44	0.5916	B₂	0.9908
207.2	48.26	3.881	A₁	0.9908
180.4	55.43	0.1238	B₁	0.9908
169.6	58.95	0.0512	A₁	0.9908
166.6	60.02	0	A₂	0.9908
143.6	69.65	0.0167	B₂	0.9908
129.8	77.03	0	A₂	0.9908
117.4	85.17	0.2326	A₁	0.9908
115.3	86.7	0	A₂	0.9908
103.3	96.81	0.0203	B₁	0.9908
64.82	154.3	0.1797	B₂	0.9908
50.65	197.4	1.638	A₁	0.9908
40.57	246.5	0.0089	B₁	0.9908
37.24	268.5	0.0046	B₂	0.9908
27.86	359	0	A₂	0.9908
6.433	1554	0.1945	A₁	0.9908

Vibrations

Note(s):

#bp86/4-31G opt=calcall guess=check geom=check

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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