NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3113	3.212	3.786	A	0.9595
3104	3.221	48.13	A	0.9595
3098	3.228	30.99	A	0.9595
3096	3.23	11.67	A	0.9595
3088	3.238	14.07	A	0.9595
3084	3.243	71.2	A	0.9595
3078	3.249	44.36	A	0.9595
3075	3.252	22.26	A	0.9595
3069	3.258	56.26	A	0.9595
3068	3.26	5.05	A	0.9595
3061	3.267	25.66	A	0.9595
3058	3.27	16.64	A	0.9595
3055	3.273	1.525	A	0.9595
3055	3.274	13.24	A	0.9595
3053	3.275	0.7593	A	0.9595
3052	3.276	2.634	A	0.9595
3050	3.279	0.7119	A	0.9595
3049	3.28	9.538	A	0.9595
3047	3.282	3.961	A	0.9595
1598	6.257	3.036	A	0.9523
1592	6.281	2.767	A	0.9523
1585	6.309	0.8993	A	0.9523
1570	6.369	2.434	A	0.9523
1567	6.38	8.652	A	0.9523
1545	6.472	5.444	A	0.9523
1533	6.525	0.1825	A	0.9523
1530	6.534	0.4728	A	0.9523
1516	6.595	0.8075	A	0.9523
1511	6.619	0.8273	A	0.9523
1501	6.664	5.125	A	0.9523
1487	6.726	17.24	A	0.9523
1473	6.79	10.16	A	0.9523
1456	6.869	3.755	A	0.9523
1451	6.893	1.011	A	0.9523
1436	6.966	4.933	A	0.9523
1430	6.995	4.898	A	0.9523
1422	7.034	5.252	A	0.9523
1412	7.08	3.219	A	0.9523
1391	7.189	0.1196	A	0.9523
1380	7.244	5.178	A	0.9523
1369	7.306	0.7099	A	0.9523
1352	7.395	0.4409	A	0.9523
1343	7.447	1.617	A	0.9523
1338	7.474	0.5147	A	0.9523
1333	7.503	2.849	A	0.9523
1326	7.539	3.13	A	0.9523
1308	7.644	1.496	A	0.9523
1303	7.676	2.055	A	0.9523
1297	7.707	0.3221	A	0.9523
1283	7.792	1.135	A	0.9523
1272	7.86	4.096	A	0.9523
1266	7.897	3.543	A	0.9523
1255	7.965	3.318	A	0.9523
1237	8.087	4.275	A	0.9523
1233	8.107	0.6355	A	0.9523
1219	8.203	8.862	A	0.9523
1209	8.271	0.185	A	0.9523
1188	8.419	0.2425	A	0.9523
1186	8.43	3.842	A	0.9523
1179	8.484	0.1601	A	0.9523
1174	8.516	0.4469	A	0.9523
1169	8.555	1.719	A	0.9523
1162	8.604	2.466	A	0.9523
1158	8.636	0.7902	A	0.9523
1154	8.667	0.3315	A	0.9523
1131	8.841	0.5159	A	0.9523
1123	8.906	2.207	A	0.9523
1082	9.244	1.876	A	0.9523
1073	9.324	0.1302	A	0.9523
1049	9.534	0.0078	A	0.9563
1028	9.723	3.468	A	0.9563
1007	9.93	2.107	A	0.9563
1006	9.94	0.4648	A	0.9563
996.8	10.03	1.058	A	0.9563
985.9	10.14	0.0003	A	0.9563
983.9	10.16	0.0356	A	0.9563
967.1	10.34	0.9339	A	0.9563
957	10.45	0.5042	A	0.9563
953	10.49	4.374	A	0.9563
950.8	10.52	0.6308	A	0.9563
942.7	10.61	1.831	A	0.9563
937.3	10.67	0.9616	A	0.9563
909.4	11	14.86	A	0.9563
896.1	11.16	0.0261	A	0.9563
889.5	11.24	14.76	A	0.9563
880.4	11.36	5.456	A	0.9563
871	11.48	30.51	A	0.9563
862.3	11.6	5.571	A	0.9563
858.8	11.64	1.002	A	0.9563
844.9	11.84	56.4	A	0.9563
840	11.91	0.1227	A	0.9563
828.4	12.07	7.346	A	0.9563
820	12.19	3.714	A	0.9563
809.5	12.35	0.7259	A	0.9563
802.1	12.47	4.164	A	0.9563
789.3	12.67	1.891	A	0.9563
771.1	12.97	2.467	A	0.9563
767.8	13.02	3.524	A	0.9563
755.8	13.23	14.52	A	0.9563
750.4	13.33	60.72	A	0.9563
747.6	13.38	6.419	A	0.9563
743	13.46	4.983	A	0.9563
740.7	13.5	41.26	A	0.9563
726.5	13.76	0.9244	A	0.9563
721.6	13.86	4.615	A	0.9563
705.8	14.17	2.524	A	0.9563
699.1	14.3	9.457	A	0.9563
658.1	15.2	1.295	A	0.9563
647.8	15.44	1.547	A	0.9563
639.2	15.64	1.229	A	0.9563
632.3	15.82	0.764	A	0.9563
606.6	16.49	5.324	A	0.9563
587.7	17.02	1.983	A	0.9563
583.8	17.13	1.133	A	0.9563
571.2	17.51	0.4148	A	0.9563
565.7	17.68	1.462	A	0.9563
544.3	18.37	1.612	A	0.9563
536.9	18.63	1.469	A	0.9563
529.2	18.9	0.322	A	0.9563
525.9	19.01	0.5396	A	0.9563
507.4	19.71	0.2523	A	0.9563
497.2	20.11	6.704	A	0.9563
491.3	20.35	0.7401	A	0.9563
487.8	20.5	1.018	A	0.9563
477.4	20.95	6.007	A	0.9563
464.6	21.52	6.69	A	0.9563
440.6	22.7	5.756	A	0.9563
427.7	23.38	3.406	A	0.9563
414.7	24.11	0.0142	A	0.9563
407.3	24.55	0.622	A	0.9563
355.1	28.16	0.5521	A	0.9563
350.7	28.51	0.4308	A	0.9563
323.7	30.9	0.1146	A	0.9563
306.1	32.67	0.2011	A	0.9563
303.4	32.96	0.7878	A	0.9563
264	37.87	1.346	A	0.9563
246.4	40.59	0.2597	A	0.9563
239.4	41.77	0.4319	A	0.9563
225.8	44.28	0.8922	A	0.9563
198	50.5	0.8906	A	0.9563
194.8	51.33	1.787	A	0.9563
173.6	57.6	0.1642	A	0.9563
142.1	70.36	0.258	A	0.9563
118.5	84.41	0.0773	A	0.9563
104.9	95.29	0.1402	A	0.9563
79.05	126.5	0.1329	A	0.9563
66.32	150.8	0.4392	A	0.9563
51.65	193.6	0.0699	A	0.9563
33.4	299.4	0.0149	A	0.9563
31.34	319.1	0.1503	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