NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3110	3.216	4.089	A	0.9595
3102	3.224	36.05	A	0.9595
3095	3.231	4.798	A	0.9595
3095	3.231	32.36	A	0.9595
3083	3.243	74.64	A	0.9595
3082	3.244	4.075	A	0.9595
3079	3.247	67.97	A	0.9595
3077	3.25	6.959	A	0.9595
3073	3.254	37.27	A	0.9595
3071	3.257	42.4	A	0.9595
3068	3.259	34.09	A	0.9595
3061	3.267	11.68	A	0.9595
3058	3.27	0.8645	A	0.9595
3055	3.274	3.265	A	0.9595
3053	3.275	1.736	A	0.9595
3052	3.277	1.973	A	0.9595
3049	3.28	12.46	A	0.9595
3047	3.282	1.022	A	0.9595
3045	3.284	12.75	A	0.9595
1606	6.227	3.29	A	0.9523
1589	6.294	0.1759	A	0.9523
1579	6.333	1.829	A	0.9523
1560	6.412	0.9206	A	0.9523
1548	6.461	0.2777	A	0.9523
1541	6.491	3.525	A	0.9523
1531	6.533	12.04	A	0.9523
1526	6.552	0.5522	A	0.9523
1516	6.597	10.83	A	0.9523
1513	6.611	2.208	A	0.9523
1500	6.666	7.771	A	0.9523
1484	6.737	4.591	A	0.9523
1475	6.778	22.64	A	0.9523
1456	6.867	2.086	A	0.9523
1454	6.879	4.161	A	0.9523
1441	6.942	5.588	A	0.9523
1430	6.991	5.994	A	0.9523
1420	7.043	11.09	A	0.9523
1410	7.093	9.413	A	0.9523
1388	7.206	1.256	A	0.9523
1378	7.257	0.4923	A	0.9523
1372	7.286	1.357	A	0.9523
1354	7.387	0.1242	A	0.9523
1346	7.43	0.3488	A	0.9523
1340	7.462	2.119	A	0.9523
1324	7.556	3.822	A	0.9523
1312	7.622	5.611	A	0.9523
1303	7.677	2.001	A	0.9523
1298	7.704	1.206	A	0.9523
1293	7.735	0.1114	A	0.9523
1282	7.798	0.312	A	0.9523
1275	7.844	1.879	A	0.9523
1273	7.856	5.263	A	0.9523
1247	8.017	2.693	A	0.9523
1237	8.087	0.3905	A	0.9523
1229	8.138	0.7316	A	0.9523
1221	8.187	0.3645	A	0.9523
1211	8.257	2.432	A	0.9523
1196	8.361	0.1658	A	0.9523
1191	8.394	1.232	A	0.9523
1180	8.477	0.986	A	0.9523
1175	8.514	7.718	A	0.9523
1173	8.529	2.213	A	0.9523
1169	8.555	0.173	A	0.9523
1155	8.655	2.223	A	0.9523
1133	8.822	0.6776	A	0.9523
1115	8.968	0.9262	A	0.9523
1114	8.977	1.839	A	0.9523
1089	9.185	2.946	A	0.9523
1084	9.225	1.604	A	0.9523
1051	9.517	3.061	A	0.9563
1040	9.611	0.4057	A	0.9563
1028	9.726	0.5358	A	0.9563
1000	9.999	1.93	A	0.9563
986.8	10.13	0.0014	A	0.9563
982.1	10.18	0.0219	A	0.9563
979.8	10.21	0.3108	A	0.9563
968.4	10.33	2.658	A	0.9563
965.7	10.36	0.7878	A	0.9563
956.1	10.46	5.916	A	0.9563
940.4	10.63	1.364	A	0.9563
933.2	10.72	13.01	A	0.9563
916.6	10.91	1.489	A	0.9563
908.5	11.01	19.42	A	0.9563
904.2	11.06	1.142	A	0.9563
897.7	11.14	17.12	A	0.9563
881.7	11.34	1.817	A	0.9563
872.9	11.46	4.959	A	0.9563
867	11.53	2.743	A	0.9563
862.1	11.6	2.603	A	0.9563
853.7	11.71	16.43	A	0.9563
844.8	11.84	26.9	A	0.9563
837.8	11.94	0.3777	A	0.9563
822.3	12.16	0.3868	A	0.9563
809	12.36	9.088	A	0.9563
794	12.59	0.5694	A	0.9563
775.8	12.89	0.564	A	0.9563
767.4	13.03	5.067	A	0.9563
761.1	13.14	53.62	A	0.9563
757.6	13.2	22.84	A	0.9563
756.4	13.22	12.65	A	0.9563
748.1	13.37	2.102	A	0.9563
742.2	13.47	14.91	A	0.9563
739.6	13.52	33.75	A	0.9563
734	13.62	9.866	A	0.9563
717.6	13.93	1.023	A	0.9563
705	14.18	2.394	A	0.9563
698.7	14.31	1.101	A	0.9563
662.5	15.09	3.928	A	0.9563
649.2	15.4	3.135	A	0.9563
641.2	15.6	0.7558	A	0.9563
633.8	15.78	0.7562	A	0.9563
625.7	15.98	3.067	A	0.9563
618.5	16.17	2.04	A	0.9563
598.8	16.7	0.649	A	0.9563
577.6	17.31	0.6437	A	0.9563
559.2	17.88	0.4144	A	0.9563
548.9	18.22	0.4559	A	0.9563
539.4	18.54	0.3787	A	0.9563
518	19.31	4.516	A	0.9563
512	19.53	1.257	A	0.9563
496.5	20.14	0.7613	A	0.9563
492	20.33	0.3074	A	0.9563
480.3	20.82	1.058	A	0.9563
474.6	21.07	2.743	A	0.9563
469.7	21.29	4.407	A	0.9563
463.7	21.56	10.86	A	0.9563
444.5	22.5	0.8593	A	0.9563
439.1	22.77	2.517	A	0.9563
421.1	23.75	1.746	A	0.9563
395.2	25.31	0.3889	A	0.9563
375.8	26.61	0.404	A	0.9563
350.1	28.56	1.012	A	0.9563
328.3	30.46	0.0387	A	0.9563
313.6	31.89	0.0809	A	0.9563
286.2	34.94	0.5669	A	0.9563
272.2	36.74	1.594	A	0.9563
240.2	41.64	0.5087	A	0.9563
231.5	43.19	0.3306	A	0.9563
217.9	45.9	0.7769	A	0.9563
202.5	49.38	0.6157	A	0.9563
180.8	55.31	1.567	A	0.9563
173.8	57.53	0.1819	A	0.9563
147.4	67.86	0.3067	A	0.9563
133	75.16	0.1351	A	0.9563
98.93	101.1	0.0126	A	0.9563
82.67	121	0.011	A	0.9563
58.28	171.6	0.1114	A	0.9563
53.57	186.7	0.3324	A	0.9563
40.28	248.2	0.1847	A	0.9563
27.92	358.2	0.0606	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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