NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3121	3.204	11.55	A	0.9595
3117	3.208	4.625	A	0.9595
3108	3.218	6.213	A	0.9595
3105	3.221	2.035	A	0.9595
3104	3.222	50.02	A	0.9595
3088	3.238	14.01	A	0.9595
3081	3.245	67.53	A	0.9595
3078	3.249	50.93	A	0.9595
3071	3.256	56.62	A	0.9595
3064	3.263	19.89	A	0.9595
3062	3.266	9.227	A	0.9595
3061	3.267	26.12	A	0.9595
3058	3.271	24.91	A	0.9595
3055	3.274	18.84	A	0.9595
3054	3.274	1.211	A	0.9595
3051	3.277	6.402	A	0.9595
3050	3.278	3.355	A	0.9595
3050	3.279	1.207	A	0.9595
3048	3.281	0.1927	A	0.9595
1592	6.28	2.958	A	0.9523
1588	6.296	4.783	A	0.9523
1586	6.307	0.4814	A	0.9523
1584	6.313	2.412	A	0.9523
1566	6.384	5.469	A	0.9523
1541	6.489	7.612	A	0.9523
1531	6.532	0.5978	A	0.9523
1525	6.559	1.269	A	0.9523
1519	6.584	2.131	A	0.9523
1513	6.609	4.172	A	0.9523
1501	6.661	2.278	A	0.9523
1486	6.731	26.12	A	0.9523
1467	6.817	5.814	A	0.9523
1465	6.826	4.667	A	0.9523
1445	6.922	0.7962	A	0.9523
1440	6.943	12.98	A	0.9523
1424	7.023	5.684	A	0.9523
1419	7.047	2.038	A	0.9523
1417	7.058	0.7858	A	0.9523
1406	7.111	9.693	A	0.9523
1382	7.234	0.5901	A	0.9523
1364	7.329	1.617	A	0.9523
1352	7.397	1.99	A	0.9523
1346	7.432	0.0447	A	0.9523
1337	7.48	1.518	A	0.9523
1333	7.503	0.8027	A	0.9523
1321	7.569	1.728	A	0.9523
1309	7.639	0.7569	A	0.9523
1292	7.739	3.605	A	0.9523
1289	7.758	2.315	A	0.9523
1283	7.796	0.7213	A	0.9523
1261	7.931	6.643	A	0.9523
1251	7.994	0.3075	A	0.9523
1241	8.059	2.748	A	0.9523
1223	8.175	0.5948	A	0.9523
1221	8.19	7.448	A	0.9523
1206	8.291	0.3765	A	0.9523
1204	8.308	0.3238	A	0.9523
1195	8.369	1.664	A	0.9523
1187	8.421	2.039	A	0.9523
1181	8.469	0.6093	A	0.9523
1171	8.538	1.767	A	0.9523
1168	8.56	1.389	A	0.9523
1163	8.601	0.2235	A	0.9523
1153	8.671	0.6092	A	0.9523
1148	8.708	0.065	A	0.9523
1132	8.837	3.414	A	0.9523
1121	8.92	0.5637	A	0.9523
1094	9.142	0.4759	A	0.9523
1077	9.287	1.191	A	0.9523
1047	9.553	0.2534	A	0.9563
1037	9.647	4.657	A	0.9563
1027	9.74	2.485	A	0.9563
1012	9.881	0.2479	A	0.9563
999.4	10.01	0.2238	A	0.9563
997.4	10.03	0.7502	A	0.9563
988.2	10.12	0.329	A	0.9563
984.5	10.16	0.0512	A	0.9563
977.2	10.23	0.2896	A	0.9563
968.9	10.32	1.141	A	0.9563
967	10.34	0.0658	A	0.9563
956.8	10.45	0.5969	A	0.9563
954.4	10.48	1.202	A	0.9563
942.4	10.61	3.256	A	0.9563
924.9	10.81	5.037	A	0.9563
876.5	11.41	8.375	A	0.9563
874.1	11.44	15.21	A	0.9563
869.4	11.5	19.07	A	0.9563
866.9	11.54	34.49	A	0.9563
861.8	11.6	2.223	A	0.9563
834.8	11.98	0.4733	A	0.9563
829.3	12.06	17.27	A	0.9563
824.5	12.13	3.084	A	0.9563
817.3	12.24	4.828	A	0.9563
805.6	12.41	35.69	A	0.9563
797	12.55	1.288	A	0.9563
794.4	12.59	5.332	A	0.9563
772.9	12.94	4.083	A	0.9563
770.8	12.97	17.38	A	0.9563
768	13.02	7.254	A	0.9563
763.7	13.09	16.97	A	0.9563
749.6	13.34	47.48	A	0.9563
747.6	13.38	11.37	A	0.9563
743.7	13.45	25.22	A	0.9563
724	13.81	5.054	A	0.9563
717	13.95	5.803	A	0.9563
699	14.31	0.6092	A	0.9563
688.8	14.52	14.55	A	0.9563
680.4	14.7	3.564	A	0.9563
646.2	15.48	2.527	A	0.9563
642.2	15.57	4.313	A	0.9563
625.6	15.98	0.3121	A	0.9563
606.8	16.48	7.515	A	0.9563
605.1	16.53	2.535	A	0.9563
573.9	17.43	1.095	A	0.9563
564.3	17.72	0.4114	A	0.9563
551.9	18.12	3.709	A	0.9563
546	18.32	1.868	A	0.9563
538.9	18.56	0.3635	A	0.9563
529	18.9	1.107	A	0.9563
518.6	19.28	1.669	A	0.9563
517.7	19.32	3.027	A	0.9563
502.2	19.91	2.541	A	0.9563
498.6	20.05	0.6287	A	0.9563
479.5	20.85	0.8947	A	0.9563
469.8	21.29	0.5155	A	0.9563
467.3	21.4	3.842	A	0.9563
444	22.52	7.299	A	0.9563
429.6	23.28	5.768	A	0.9563
410.6	24.35	2.304	A	0.9563
406.5	24.6	1.196	A	0.9563
384.9	25.98	1.315	A	0.9563
363.8	27.49	1.22	A	0.9563
334.8	29.87	0.5266	A	0.9563
314.7	31.77	0.2505	A	0.9563
288.6	34.65	0.4305	A	0.9563
281.6	35.51	0.3787	A	0.9563
243.6	41.06	1.491	A	0.9563
238.7	41.89	0.699	A	0.9563
213	46.95	0.4634	A	0.9563
203.1	49.23	0.3539	A	0.9563
192	52.08	0.4258	A	0.9563
175.7	56.91	3.901	A	0.9563
142.2	70.3	0.3959	A	0.9563
129.1	77.43	0.0507	A	0.9563
116.9	85.54	0.1738	A	0.9563
89.2	112.1	0.0552	A	0.9563
75.02	133.3	0.2599	A	0.9563
52.31	191.2	0.0565	A	0.9563
44.26	225.9	0.0048	A	0.9563
23.09	433.1	0.0798	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