NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3108	3.217	2.577	A	0.9595
3102	3.224	46.03	A	0.9595
3098	3.228	27.61	A	0.9595
3093	3.233	5.35	A	0.9595
3088	3.238	25.15	A	0.9595
3083	3.243	61.49	A	0.9595
3078	3.249	17.33	A	0.9595
3076	3.251	10.28	A	0.9595
3071	3.256	35.09	A	0.9595
3071	3.256	65.56	A	0.9595
3068	3.259	31.95	A	0.9595
3062	3.266	8.276	A	0.9595
3057	3.271	10.75	A	0.9595
3054	3.274	4.911	A	0.9595
3053	3.275	2.672	A	0.9595
3050	3.278	2.505	A	0.9595
3050	3.279	3.66	A	0.9595
3049	3.28	6.055	A	0.9595
3045	3.284	10.4	A	0.9595
1606	6.226	3.956	A	0.9523
1598	6.258	2.485	A	0.9523
1585	6.31	3.346	A	0.9523
1573	6.359	0.8549	A	0.9523
1547	6.466	5.751	A	0.9523
1538	6.5	3.822	A	0.9523
1536	6.511	4.486	A	0.9523
1530	6.535	1.38	A	0.9523
1524	6.56	3.744	A	0.9523
1510	6.621	9.449	A	0.9523
1498	6.674	5.723	A	0.9523
1481	6.753	0.6246	A	0.9523
1474	6.787	17.26	A	0.9523
1467	6.818	2.129	A	0.9523
1451	6.891	0.0461	A	0.9523
1439	6.948	6.929	A	0.9523
1429	6.999	2.139	A	0.9523
1414	7.07	1.623	A	0.9523
1411	7.088	1.706	A	0.9523
1390	7.197	0.5839	A	0.9523
1378	7.254	5.376	A	0.9523
1373	7.282	3.503	A	0.9523
1367	7.318	0.5809	A	0.9523
1340	7.461	0.5696	A	0.9523
1336	7.482	5.076	A	0.9523
1326	7.543	1.031	A	0.9523
1323	7.56	4.186	A	0.9523
1315	7.605	2.166	A	0.9523
1311	7.628	0.3967	A	0.9523
1296	7.718	1.708	A	0.9523
1284	7.786	4.778	A	0.9523
1271	7.865	0.8459	A	0.9523
1259	7.943	6.752	A	0.9523
1254	7.977	0.935	A	0.9523
1237	8.086	3.581	A	0.9523
1221	8.189	1.664	A	0.9523
1218	8.212	2.474	A	0.9523
1210	8.265	5.55	A	0.9523
1202	8.323	4.274	A	0.9523
1193	8.379	1.043	A	0.9523
1178	8.486	1.282	A	0.9523
1173	8.523	1.719	A	0.9523
1171	8.54	0.6132	A	0.9523
1163	8.595	2.87	A	0.9523
1154	8.662	2.946	A	0.9523
1153	8.671	6.037	A	0.9523
1135	8.812	0.3635	A	0.9523
1124	8.894	0.2276	A	0.9523
1078	9.274	0.3623	A	0.9523
1071	9.336	2.043	A	0.9523
1051	9.517	0.229	A	0.9563
1028	9.726	2.822	A	0.9563
1017	9.829	0.7206	A	0.9563
1005	9.95	1.865	A	0.9563
987.5	10.13	0.099	A	0.9563
982.4	10.18	0.0384	A	0.9563
970.9	10.3	0.7988	A	0.9563
966.4	10.35	0.3508	A	0.9563
958.7	10.43	7.633	A	0.9563
945.3	10.58	0.1796	A	0.9563
941.8	10.62	1.97	A	0.9563
938.7	10.65	2.435	A	0.9563
935.8	10.69	3.346	A	0.9563
923.8	10.82	0.1322	A	0.9563
902.2	11.08	0.7242	A	0.9563
894.6	11.18	27.9	A	0.9563
882.6	11.33	35.78	A	0.9563
874.2	11.44	8.622	A	0.9563
857.4	11.66	1.444	A	0.9563
856.3	11.68	25.96	A	0.9563
846.4	11.82	1.946	A	0.9563
838.5	11.93	7.051	A	0.9563
831.8	12.02	3.791	A	0.9563
826.3	12.1	20.15	A	0.9563
808.3	12.37	2.846	A	0.9563
803	12.45	1.29	A	0.9563
785.1	12.74	23.38	A	0.9563
780.3	12.82	7.653	A	0.9563
767.7	13.03	0.4212	A	0.9563
759.8	13.16	2.454	A	0.9563
747.7	13.37	10.49	A	0.9563
747.2	13.38	10.34	A	0.9563
743.5	13.45	51.85	A	0.9563
741.6	13.48	24.13	A	0.9563
732.9	13.64	1.418	A	0.9563
726.1	13.77	0.0984	A	0.9563
705.8	14.17	0.5581	A	0.9563
674.8	14.82	0.2214	A	0.9563
669.4	14.94	8.94	A	0.9563
634.8	15.75	7.854	A	0.9563
631.7	15.83	10.26	A	0.9563
631.1	15.85	4	A	0.9563
613.2	16.31	0.5693	A	0.9563
605	16.53	2.061	A	0.9563
597.2	16.74	3.621	A	0.9563
584	17.12	1.291	A	0.9563
573.4	17.44	3.379	A	0.9563
558	17.92	9.263	A	0.9563
548.7	18.22	0.5744	A	0.9563
531.7	18.81	10.61	A	0.9563
523.9	19.09	1.432	A	0.9563
509.3	19.63	0.8857	A	0.9563
491.4	20.35	1.648	A	0.9563
480.5	20.81	2.851	A	0.9563
475.9	21.01	3.233	A	0.9563
471.4	21.21	4.984	A	0.9563
449.9	22.23	0.5335	A	0.9563
443.7	22.54	1.041	A	0.9563
429.3	23.29	0.2896	A	0.9563
407	24.57	0.3082	A	0.9563
388.9	25.71	0.17	A	0.9563
357.7	27.95	0.1848	A	0.9563
342.5	29.2	1.291	A	0.9563
319.1	31.34	2.161	A	0.9563
318.5	31.4	0.9915	A	0.9563
289.2	34.58	0.5562	A	0.9563
276.1	36.22	0.0783	A	0.9563
264.9	37.75	0.0987	A	0.9563
246.7	40.54	0.9024	A	0.9563
226.7	44.11	0.0538	A	0.9563
216.8	46.13	0.4593	A	0.9563
181.9	54.97	0.6361	A	0.9563
152.1	65.76	0.5116	A	0.9563
144.4	69.27	0.2866	A	0.9563
118.1	84.68	0.4152	A	0.9563
102.9	97.19	1.299	A	0.9563
75.27	132.9	0.091	A	0.9563
71.83	139.2	0.269	A	0.9563
55.23	181.1	0.1411	A	0.9563
40.78	245.2	0.0508	A	0.9563
22.75	439.6	0.0545	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