NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3121	3.205	6.043	A	0.9595
3102	3.224	38.09	A	0.9595
3097	3.229	7.991	A	0.9595
3091	3.235	49.95	A	0.9595
3088	3.238	22.66	A	0.9595
3079	3.248	47.04	A	0.9595
3078	3.249	44.02	A	0.9595
3071	3.256	32.55	A	0.9595
3069	3.259	50.23	A	0.9595
3068	3.26	6.338	A	0.9595
3063	3.264	27.74	A	0.9595
3061	3.267	3.107	A	0.9595
3060	3.268	10.68	A	0.9595
3055	3.273	25.91	A	0.9595
3052	3.277	0.4713	A	0.9595
3051	3.278	5.226	A	0.9595
3050	3.279	0.1416	A	0.9595
3048	3.281	0.5151	A	0.9595
3047	3.282	0.3274	A	0.9595
1598	6.259	1.89	A	0.9523
1591	6.284	1.19	A	0.9523
1588	6.299	2.589	A	0.9523
1578	6.337	2.403	A	0.9523
1572	6.359	1.895	A	0.9523
1548	6.459	8.079	A	0.9523
1535	6.513	1.919	A	0.9523
1532	6.527	0.9804	A	0.9523
1521	6.573	1.075	A	0.9523
1507	6.637	15.29	A	0.9523
1498	6.676	0.4533	A	0.9523
1487	6.725	7.883	A	0.9523
1474	6.785	10.13	A	0.9523
1455	6.874	32.4	A	0.9523
1450	6.898	3.588	A	0.9523
1441	6.938	4.618	A	0.9523
1424	7.02	2.999	A	0.9523
1421	7.04	6.023	A	0.9523
1413	7.075	3.502	A	0.9523
1409	7.099	0.1712	A	0.9523
1394	7.171	3.178	A	0.9523
1379	7.252	3.757	A	0.9523
1354	7.384	0.5478	A	0.9523
1347	7.424	0.8932	A	0.9523
1331	7.512	3.287	A	0.9523
1324	7.554	3.94	A	0.9523
1317	7.593	1.885	A	0.9523
1313	7.617	0.6143	A	0.9523
1297	7.713	1.073	A	0.9523
1293	7.731	0.0978	A	0.9523
1288	7.763	1.906	A	0.9523
1271	7.866	0.2394	A	0.9523
1260	7.934	2.309	A	0.9523
1250	8	2.354	A	0.9523
1231	8.122	3.57	A	0.9523
1216	8.225	2.173	A	0.9523
1213	8.242	5.226	A	0.9523
1208	8.276	0.9414	A	0.9523
1200	8.33	0.2399	A	0.9523
1193	8.381	2.803	A	0.9523
1182	8.459	2.585	A	0.9523
1177	8.493	1.29	A	0.9523
1171	8.541	0.8962	A	0.9523
1167	8.568	0.4005	A	0.9523
1151	8.69	1.41	A	0.9523
1142	8.757	0.3152	A	0.9523
1133	8.826	1.182	A	0.9523
1122	8.912	3.285	A	0.9523
1099	9.101	0.2556	A	0.9523
1075	9.298	0.4906	A	0.9523
1062	9.419	0.1975	A	0.9563
1036	9.657	3.834	A	0.9563
1028	9.726	3.708	A	0.9563
1018	9.822	0.9231	A	0.9563
988.7	10.11	0.2679	A	0.9563
985.1	10.15	0.0629	A	0.9563
981	10.19	0.2779	A	0.9563
979.4	10.21	0.2946	A	0.9563
971.9	10.29	0.1069	A	0.9563
967.7	10.33	0.4662	A	0.9563
943	10.6	6.405	A	0.9563
940	10.64	2.909	A	0.9563
928.9	10.77	5.211	A	0.9563
916	10.92	0.4204	A	0.9563
893.7	11.19	8.986	A	0.9563
886.2	11.28	50.8	A	0.9563
875.6	11.42	4.177	A	0.9563
874	11.44	15.74	A	0.9563
867.6	11.53	1.058	A	0.9563
863.4	11.58	0.818	A	0.9563
853.3	11.72	9.429	A	0.9563
827.5	12.09	1.776	A	0.9563
817.2	12.24	4.893	A	0.9563
813.8	12.29	5.931	A	0.9563
809.7	12.35	34.35	A	0.9563
789.4	12.67	13.78	A	0.9563
785.9	12.72	10.93	A	0.9563
773.6	12.93	0.2919	A	0.9563
763.8	13.09	7.63	A	0.9563
762.2	13.12	12.1	A	0.9563
755.8	13.23	21.02	A	0.9563
749.5	13.34	0.1728	A	0.9563
743.6	13.45	50.92	A	0.9563
741.3	13.49	16.21	A	0.9563
733.1	13.64	1.572	A	0.9563
723.3	13.83	1.003	A	0.9563
707.4	14.14	1.202	A	0.9563
693.9	14.41	1.937	A	0.9563
674.2	14.83	5.704	A	0.9563
650	15.38	9.492	A	0.9563
641.1	15.6	8.866	A	0.9563
628.5	15.91	7.34	A	0.9563
622.5	16.06	1.54	A	0.9563
608.6	16.43	3.913	A	0.9563
591.7	16.9	0.1166	A	0.9563
558.3	17.91	3.458	A	0.9563
549.5	18.2	1.298	A	0.9563
538.9	18.56	1.167	A	0.9563
537.1	18.62	1.849	A	0.9563
528.3	18.93	1.714	A	0.9563
524.9	19.05	0.8819	A	0.9563
508.6	19.66	1.213	A	0.9563
504.2	19.83	2.562	A	0.9563
493.2	20.28	2.768	A	0.9563
473.3	21.13	2.667	A	0.9563
464.1	21.55	4.29	A	0.9563
447.7	22.34	2.061	A	0.9563
444.9	22.48	3.028	A	0.9563
428.6	23.33	2.272	A	0.9563
402	24.87	0.1366	A	0.9563
385	25.97	0.2891	A	0.9563
372.3	26.86	0.1411	A	0.9563
367	27.24	3.616	A	0.9563
338.5	29.54	0.1089	A	0.9563
309.6	32.3	0.118	A	0.9563
299.2	33.42	0.0271	A	0.9563
284.2	35.19	0.7296	A	0.9563
258.1	38.75	0.2848	A	0.9563
233.5	42.84	1.217	A	0.9563
230.1	43.46	0.8978	A	0.9563
191.8	52.14	0.155	A	0.9563
185.9	53.8	0.7309	A	0.9563
158.2	63.23	1.208	A	0.9563
147.6	67.75	0.8698	A	0.9563
119	84.05	0.6154	A	0.9563
107.8	92.8	0.405	A	0.9563
80.53	124.2	0.0363	A	0.9563
74.31	134.6	0.1279	A	0.9563
48.32	206.9	0.0301	A	0.9563
40.91	244.4	0.0236	A	0.9563
21.09	474.3	0.0846	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