NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3115	3.211	4.062	A	0.9595
3099	3.227	4.55	A	0.9595
3096	3.23	28.19	A	0.9595
3083	3.243	81.1	A	0.9595
3081	3.245	60.95	A	0.9595
3075	3.252	29.51	A	0.9595
3071	3.256	63.07	A	0.9595
3068	3.259	47.76	A	0.9595
3068	3.26	13.08	A	0.9595
3062	3.266	10.13	A	0.9595
3056	3.272	4.198	A	0.9595
3053	3.275	2.062	A	0.9595
3053	3.276	7.883	A	0.9595
3051	3.278	10.33	A	0.9595
3050	3.279	23.07	A	0.9595
3049	3.28	0.3186	A	0.9595
3048	3.281	0.3296	A	0.9595
3046	3.283	4.947	A	0.9595
3044	3.285	7.752	A	0.9595
1604	6.235	4.217	A	0.9523
1591	6.286	7.448	A	0.9523
1583	6.317	0.5922	A	0.9523
1576	6.344	0.6474	A	0.9523
1558	6.417	2.087	A	0.9523
1551	6.447	6.893	A	0.9523
1535	6.516	0.7596	A	0.9523
1522	6.57	0.5727	A	0.9523
1517	6.592	2.616	A	0.9523
1504	6.648	9.877	A	0.9523
1495	6.689	1.758	A	0.9523
1486	6.731	3.026	A	0.9523
1464	6.833	9.427	A	0.9523
1456	6.868	6.407	A	0.9523
1452	6.887	6.104	A	0.9523
1433	6.98	4.968	A	0.9523
1432	6.982	4.089	A	0.9523
1416	7.06	1.302	A	0.9523
1404	7.122	9.304	A	0.9523
1383	7.23	1.513	A	0.9523
1379	7.254	3.327	A	0.9523
1373	7.281	2.038	A	0.9523
1364	7.331	0.4684	A	0.9523
1342	7.45	0.7003	A	0.9523
1338	7.475	0.2672	A	0.9523
1331	7.513	6.978	A	0.9523
1321	7.572	2.555	A	0.9523
1303	7.673	1.103	A	0.9523
1301	7.688	0.3021	A	0.9523
1288	7.763	1.655	A	0.9523
1279	7.819	4.513	A	0.9523
1278	7.822	0.6421	A	0.9523
1273	7.858	4.261	A	0.9523
1269	7.881	0.2235	A	0.9523
1240	8.066	2.681	A	0.9523
1230	8.132	0.8535	A	0.9523
1222	8.186	1.535	A	0.9523
1204	8.303	1.864	A	0.9523
1196	8.363	3.41	A	0.9523
1186	8.431	0.493	A	0.9523
1181	8.465	1.154	A	0.9523
1176	8.505	0.6886	A	0.9523
1168	8.559	0.1308	A	0.9523
1162	8.608	0.1734	A	0.9523
1152	8.683	5.269	A	0.9523
1147	8.717	4.426	A	0.9523
1137	8.792	1.252	A	0.9523
1118	8.942	1.905	A	0.9523
1088	9.19	1.245	A	0.9523
1083	9.237	0.098	A	0.9523
1051	9.517	1.315	A	0.9563
1042	9.601	2.785	A	0.9563
1000	10	1.779	A	0.9563
994.8	10.05	0.8617	A	0.9563
989.9	10.1	0.6162	A	0.9563
986.2	10.14	0.0008	A	0.9563
971	10.3	0.3642	A	0.9563
968.4	10.33	1.071	A	0.9563
956.7	10.45	0.2884	A	0.9563
955.3	10.47	5.425	A	0.9563
929.1	10.76	1.854	A	0.9563
917.2	10.9	0.9422	A	0.9563
910.1	10.99	0.9256	A	0.9563
906	11.04	43.96	A	0.9563
903.6	11.07	30.81	A	0.9563
889.3	11.25	0.2831	A	0.9563
884.7	11.3	12.62	A	0.9563
872.8	11.46	1.382	A	0.9563
861.8	11.6	4.37	A	0.9563
851.3	11.75	38.21	A	0.9563
848.8	11.78	7.484	A	0.9563
838.6	11.92	0.1833	A	0.9563
829.7	12.05	0.8327	A	0.9563
806.9	12.39	5.644	A	0.9563
801.9	12.47	1.484	A	0.9563
789.4	12.67	0.7407	A	0.9563
787.8	12.69	18.48	A	0.9563
777.8	12.86	1.87	A	0.9563
763.1	13.1	1.825	A	0.9563
757.3	13.2	0.3609	A	0.9563
746.9	13.39	70.6	A	0.9563
744.8	13.43	1.631	A	0.9563
743.9	13.44	5.548	A	0.9563
738.9	13.53	27.56	A	0.9563
734.5	13.61	1.761	A	0.9563
727.5	13.75	3.088	A	0.9563
702.4	14.24	0.0965	A	0.9563
696.4	14.36	1.271	A	0.9563
678.3	14.74	3.292	A	0.9563
663.5	15.07	3.556	A	0.9563
639	15.65	1.1	A	0.9563
626.2	15.97	2.144	A	0.9563
616.8	16.21	2.204	A	0.9563
606	16.5	1.739	A	0.9563
580	17.24	0.9677	A	0.9563
577.1	17.33	1.587	A	0.9563
552.7	18.09	1.495	A	0.9563
544	18.38	3.008	A	0.9563
532.9	18.76	1.151	A	0.9563
529.4	18.89	0.9707	A	0.9563
525.6	19.02	2.913	A	0.9563
513.9	19.46	0.4947	A	0.9563
499.1	20.03	1.247	A	0.9563
487	20.53	0.0952	A	0.9563
470.6	21.25	9.794	A	0.9563
468.5	21.34	8.084	A	0.9563
456.9	21.89	3.164	A	0.9563
438.1	22.83	3.048	A	0.9563
428.2	23.35	2.856	A	0.9563
411	24.33	0.3145	A	0.9563
398.1	25.12	0.44	A	0.9563
365.3	27.38	0.7284	A	0.9563
338.8	29.52	0.8267	A	0.9563
328.6	30.43	0.1875	A	0.9563
321.5	31.1	1.319	A	0.9563
308.1	32.45	0.8123	A	0.9563
269.6	37.09	0.2415	A	0.9563
256.8	38.93	0.5377	A	0.9563
236.4	42.31	0.8414	A	0.9563
219.7	45.51	0.794	A	0.9563
202	49.51	0.0712	A	0.9563
180.9	55.28	1.672	A	0.9563
168.3	59.43	0.0977	A	0.9563
144.5	69.21	0.2085	A	0.9563
124.1	80.6	0.0164	A	0.9563
108.6	92.12	0.0517	A	0.9563
80.05	124.9	0.0631	A	0.9563
64.84	154.2	0.2368	A	0.9563
53.88	185.6	0.3748	A	0.9563
40.04	249.7	0.0026	A	0.9563
26.02	384.4	0.1094	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