NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3145	3.18	3.02	A	0.9595
3108	3.217	43.7	A	0.9595
3095	3.231	8.182	A	0.9595
3092	3.234	12.61	A	0.9595
3090	3.236	2.666	A	0.9595
3083	3.243	56.61	A	0.9595
3079	3.248	45.73	A	0.9595
3073	3.254	64.06	A	0.9595
3071	3.256	50.18	A	0.9595
3068	3.259	30.64	A	0.9595
3062	3.266	16.11	A	0.9595
3056	3.272	13.53	A	0.9595
3055	3.273	5.054	A	0.9595
3053	3.275	3.416	A	0.9595
3053	3.276	8.569	A	0.9595
3050	3.279	1.428	A	0.9595
3049	3.28	8.885	A	0.9595
3049	3.28	3.408	A	0.9595
3044	3.285	9.773	A	0.9595
1603	6.238	2.97	A	0.9523
1591	6.285	0.9962	A	0.9523
1591	6.286	1.455	A	0.9523
1574	6.353	5.446	A	0.9523
1571	6.365	0.2496	A	0.9523
1538	6.503	13.07	A	0.9523
1532	6.527	2.7	A	0.9523
1529	6.539	1.624	A	0.9523
1525	6.556	3.287	A	0.9523
1513	6.612	9.246	A	0.9523
1494	6.693	5.743	A	0.9523
1484	6.738	17.22	A	0.9523
1473	6.789	6.246	A	0.9523
1462	6.839	0.6429	A	0.9523
1448	6.904	0.4834	A	0.9523
1437	6.96	0.5146	A	0.9523
1427	7.007	3.017	A	0.9523
1416	7.065	6.167	A	0.9523
1413	7.079	1.042	A	0.9523
1398	7.154	2.211	A	0.9523
1380	7.246	3.818	A	0.9523
1371	7.294	0.2868	A	0.9523
1353	7.39	0.5986	A	0.9523
1347	7.422	0.3678	A	0.9523
1344	7.44	1.307	A	0.9523
1332	7.509	6.044	A	0.9523
1323	7.556	2.716	A	0.9523
1315	7.603	0.3224	A	0.9523
1302	7.679	0.4369	A	0.9523
1298	7.703	0.4383	A	0.9523
1282	7.802	2.562	A	0.9523
1275	7.841	3.866	A	0.9523
1256	7.963	5.686	A	0.9523
1249	8.007	2.094	A	0.9523
1244	8.04	2.966	A	0.9523
1234	8.107	0.9237	A	0.9523
1215	8.232	5.365	A	0.9523
1204	8.304	1.582	A	0.9523
1203	8.316	0.9299	A	0.9523
1193	8.384	0.3599	A	0.9523
1178	8.49	3.59	A	0.9523
1176	8.504	0.4351	A	0.9523
1174	8.521	1.931	A	0.9523
1161	8.612	2.681	A	0.9523
1157	8.64	0.7277	A	0.9523
1150	8.694	1.386	A	0.9523
1128	8.869	2.132	A	0.9523
1126	8.878	1.04	A	0.9523
1093	9.147	0.2483	A	0.9523
1078	9.28	2.073	A	0.9523
1047	9.548	0.484	A	0.9563
1031	9.698	2.099	A	0.9563
1008	9.92	1.631	A	0.9563
1000	9.997	0.5245	A	0.9563
986.9	10.13	0.0931	A	0.9563
985.8	10.14	0.1005	A	0.9563
970.6	10.3	0.4828	A	0.9563
966.7	10.34	0.3351	A	0.9563
959.5	10.42	3.278	A	0.9563
955.8	10.46	4.409	A	0.9563
952.3	10.5	1.059	A	0.9563
943.7	10.6	1.325	A	0.9563
934.6	10.7	2.97	A	0.9563
907	11.03	0.2339	A	0.9563
895.7	11.16	29.56	A	0.9563
882.6	11.33	27.79	A	0.9563
878.1	11.39	1.254	A	0.9563
869.3	11.5	23.79	A	0.9563
867.4	11.53	5.136	A	0.9563
865	11.56	5.348	A	0.9563
857.4	11.66	0.6958	A	0.9563
848.1	11.79	2.957	A	0.9563
845.3	11.83	6.492	A	0.9563
816.8	12.24	27.38	A	0.9563
799.9	12.5	4.318	A	0.9563
796.2	12.56	19.22	A	0.9563
783.2	12.77	4.169	A	0.9563
774.9	12.91	5.65	A	0.9563
771.3	12.97	2.653	A	0.9563
764.5	13.08	0.6419	A	0.9563
763.1	13.11	20.8	A	0.9563
755.2	13.24	25.12	A	0.9563
743	13.46	10.83	A	0.9563
742.3	13.47	26.36	A	0.9563
733.4	13.64	20.66	A	0.9563
710.9	14.07	0.756	A	0.9563
681.9	14.66	2.67	A	0.9563
672	14.88	3.735	A	0.9563
656.3	15.24	0.7728	A	0.9563
654.1	15.29	2.83	A	0.9563
638.8	15.66	0.5304	A	0.9563
626.2	15.97	4.437	A	0.9563
611.5	16.35	2.387	A	0.9563
597.4	16.74	5.485	A	0.9563
587.2	17.03	0.1793	A	0.9563
575	17.39	0.6035	A	0.9563
573.1	17.45	3.52	A	0.9563
553.9	18.05	8.52	A	0.9563
538.3	18.58	1.104	A	0.9563
532.9	18.77	1.937	A	0.9563
528.8	18.91	1.57	A	0.9563
516.3	19.37	1.208	A	0.9563
509.1	19.64	1.043	A	0.9563
498.8	20.05	2.958	A	0.9563
483.1	20.7	2.311	A	0.9563
471.7	21.2	7.387	A	0.9563
459.9	21.74	0.8873	A	0.9563
418.6	23.89	4.281	A	0.9563
412.6	24.24	0.586	A	0.9563
406.9	24.58	1.642	A	0.9563
401.2	24.92	0.2033	A	0.9563
358.8	27.87	1.001	A	0.9563
350.6	28.52	0.5938	A	0.9563
321.1	31.14	0.1272	A	0.9563
303.9	32.91	0.9925	A	0.9563
296.8	33.69	0.7654	A	0.9563
278.3	35.94	0.1593	A	0.9563
260.1	38.45	1.059	A	0.9563
242.8	41.19	1.884	A	0.9563
228.6	43.75	0.1806	A	0.9563
210.3	47.55	0.3705	A	0.9563
182.1	54.92	0.1011	A	0.9563
167.9	59.56	0.3238	A	0.9563
136.9	73.07	0.3649	A	0.9563
118.9	84.09	0.7639	A	0.9563
105.3	94.98	0.0478	A	0.9563
77.52	129	0.2936	A	0.9563
55.85	179.1	0.4564	A	0.9563
54.08	184.9	0.2326	A	0.9563
36.89	271.1	0.025	A	0.9563
26.11	382.9	0.0046	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