NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3116	3.21	6.428	A	0.9595
3096	3.23	3.953	A	0.9595
3093	3.234	26.33	A	0.9595
3081	3.245	48.79	A	0.9595
3080	3.246	70.34	A	0.9595
3080	3.247	55.67	A	0.9595
3070	3.257	43.76	A	0.9595
3069	3.259	34.65	A	0.9595
3063	3.264	29.63	A	0.9595
3063	3.265	12.97	A	0.9595
3060	3.267	6.894	A	0.9595
3055	3.273	10.3	A	0.9595
3053	3.276	17.29	A	0.9595
3052	3.277	12.83	A	0.9595
3051	3.278	3.833	A	0.9595
3049	3.279	0.844	A	0.9595
3049	3.28	15.14	A	0.9595
3047	3.282	0.2895	A	0.9595
3045	3.284	1.308	A	0.9595
1601	6.247	3.566	A	0.9523
1592	6.283	0.4425	A	0.9523
1588	6.296	5.547	A	0.9523
1574	6.355	1.064	A	0.9523
1553	6.439	0.669	A	0.9523
1546	6.468	4.013	A	0.9523
1531	6.531	1.183	A	0.9523
1520	6.578	3.017	A	0.9523
1513	6.61	0.9454	A	0.9523
1502	6.657	1.103	A	0.9523
1491	6.706	0.2258	A	0.9523
1477	6.768	18.97	A	0.9523
1474	6.786	12.3	A	0.9523
1464	6.83	4.93	A	0.9523
1448	6.904	12.59	A	0.9523
1438	6.954	0.1323	A	0.9523
1422	7.032	0.3076	A	0.9523
1414	7.07	7.173	A	0.9523
1408	7.102	1.018	A	0.9523
1397	7.16	6.595	A	0.9523
1384	7.225	0.444	A	0.9523
1366	7.318	0.0455	A	0.9523
1360	7.356	1.209	A	0.9523
1342	7.45	0.122	A	0.9523
1337	7.48	1.622	A	0.9523
1327	7.536	3.981	A	0.9523
1318	7.585	7.061	A	0.9523
1314	7.607	0.1018	A	0.9523
1299	7.697	2.998	A	0.9523
1297	7.712	0.3816	A	0.9523
1289	7.755	2.451	A	0.9523
1281	7.805	0.3621	A	0.9523
1273	7.855	0.7182	A	0.9523
1259	7.945	3.102	A	0.9523
1240	8.063	5.504	A	0.9523
1232	8.119	0.509	A	0.9523
1216	8.224	3.384	A	0.9523
1209	8.272	1.737	A	0.9523
1195	8.368	0.5978	A	0.9523
1184	8.444	3.239	A	0.9523
1182	8.463	1.584	A	0.9523
1175	8.509	2.37	A	0.9523
1167	8.569	0.2292	A	0.9523
1164	8.594	0.7186	A	0.9523
1155	8.656	0.3717	A	0.9523
1149	8.7	2.606	A	0.9523
1146	8.727	0.4699	A	0.9523
1108	9.022	0.0187	A	0.9523
1095	9.13	1.562	A	0.9523
1069	9.359	2.607	A	0.9523
1061	9.425	0.0521	A	0.9563
1037	9.646	3.185	A	0.9563
1027	9.738	2.775	A	0.9563
996.2	10.04	1.088	A	0.9563
984.9	10.15	0.0061	A	0.9563
981.2	10.19	0.5638	A	0.9563
972.6	10.28	0.0283	A	0.9563
967	10.34	0.2352	A	0.9563
962.1	10.39	0.5187	A	0.9563
941.7	10.62	7.373	A	0.9563
927.2	10.78	20.9	A	0.9563
922.7	10.84	1.133	A	0.9563
911.8	10.97	3.969	A	0.9563
901.2	11.1	48.76	A	0.9563
887.2	11.27	10.87	A	0.9563
877.4	11.4	7.917	A	0.9563
874	11.44	10.95	A	0.9563
869.8	11.5	10.6	A	0.9563
866.8	11.54	0.432	A	0.9563
852.3	11.73	1.571	A	0.9563
843.6	11.85	22.59	A	0.9563
841.8	11.88	2.498	A	0.9563
830.8	12.04	0.3049	A	0.9563
816.5	12.25	6.178	A	0.9563
801.8	12.47	28.63	A	0.9563
789.5	12.67	1.267	A	0.9563
785.4	12.73	1.405	A	0.9563
779.1	12.84	1.121	A	0.9563
774.7	12.91	3.881	A	0.9563
761.2	13.14	2.471	A	0.9563
757.5	13.2	4.738	A	0.9563
751.1	13.31	35.52	A	0.9563
742.9	13.46	29.46	A	0.9563
742.3	13.47	1.178	A	0.9563
725.6	13.78	3.407	A	0.9563
718.5	13.92	0.886	A	0.9563
703.2	14.22	17.74	A	0.9563
691.5	14.46	5.049	A	0.9563
667.8	14.97	0.6824	A	0.9563
662.1	15.1	0.0788	A	0.9563
643.4	15.54	2.965	A	0.9563
632	15.82	1.552	A	0.9563
627.1	15.95	3.216	A	0.9563
606.8	16.48	8.865	A	0.9563
580	17.24	1.407	A	0.9563
572	17.48	3.251	A	0.9563
561.4	17.81	1.03	A	0.9563
547.2	18.28	2.47	A	0.9563
546.1	18.31	3.911	A	0.9563
527.7	18.95	2.957	A	0.9563
524.4	19.07	3.267	A	0.9563
506.4	19.75	0.1929	A	0.9563
500.2	19.99	0.2305	A	0.9563
488.1	20.49	2.304	A	0.9563
472.6	21.16	0.2238	A	0.9563
455.5	21.95	6.772	A	0.9563
432.1	23.14	3.427	A	0.9563
429.2	23.3	3.155	A	0.9563
422.3	23.68	1.269	A	0.9563
402.9	24.82	0.4291	A	0.9563
387.2	25.83	0.1977	A	0.9563
373.4	26.78	1.165	A	0.9563
365.3	27.38	0.2928	A	0.9563
339.1	29.49	0.3248	A	0.9563
313.8	31.86	1.286	A	0.9563
300.3	33.3	0.0621	A	0.9563
290.6	34.41	1.294	A	0.9563
246.6	40.55	0.9646	A	0.9563
237.7	42.07	1.908	A	0.9563
225.8	44.3	0.6351	A	0.9563
208.3	48.01	0.625	A	0.9563
195.9	51.05	0.4865	A	0.9563
160.5	62.29	0.258	A	0.9563
137.7	72.63	0.3607	A	0.9563
126	79.34	0.1429	A	0.9563
92.05	108.6	0.5331	A	0.9563
86.68	115.4	0.1501	A	0.9563
76.06	131.5	0.0896	A	0.9563
60.5	165.3	0.0813	A	0.9563
34.52	289.6	0.1213	A	0.9563
25.53	391.6	0.0739	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