NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3116	3.209	11.06	A	0.9595
3104	3.222	29.07	A	0.9595
3099	3.226	31.8	A	0.9595
3096	3.23	2.107	A	0.9595
3084	3.243	22.23	A	0.9595
3084	3.243	73.04	A	0.9595
3082	3.244	8.754	A	0.9595
3081	3.246	49.04	A	0.9595
3077	3.25	45.92	A	0.9595
3068	3.259	33.71	A	0.9595
3063	3.265	15.31	A	0.9595
3062	3.266	18.52	A	0.9595
3056	3.272	9.847	A	0.9595
3054	3.275	11.14	A	0.9595
3052	3.276	9.49	A	0.9595
3050	3.278	1.306	A	0.9595
3050	3.278	2.367	A	0.9595
3049	3.28	4.854	A	0.9595
3046	3.283	2.537	A	0.9595
1594	6.274	2.986	A	0.9523
1591	6.285	4.833	A	0.9523
1590	6.291	0.2129	A	0.9523
1566	6.386	10.34	A	0.9523
1560	6.41	0.773	A	0.9523
1549	6.455	2.058	A	0.9523
1527	6.549	0.9634	A	0.9523
1525	6.559	1.228	A	0.9523
1519	6.584	0.7595	A	0.9523
1502	6.658	0.8568	A	0.9523
1481	6.751	3.819	A	0.9523
1480	6.759	23.72	A	0.9523
1476	6.776	0.6886	A	0.9523
1466	6.82	2.898	A	0.9523
1459	6.854	2.288	A	0.9523
1435	6.97	0.8378	A	0.9523
1428	7.001	0.1185	A	0.9523
1423	7.028	7.178	A	0.9523
1411	7.089	6.971	A	0.9523
1393	7.177	7.704	A	0.9523
1386	7.217	1.587	A	0.9523
1366	7.321	0.6758	A	0.9523
1354	7.386	2.34	A	0.9523
1352	7.397	0.9189	A	0.9523
1336	7.483	0.7674	A	0.9523
1331	7.512	0.0664	A	0.9523
1322	7.563	2.48	A	0.9523
1320	7.576	2.582	A	0.9523
1303	7.673	0.244	A	0.9523
1294	7.731	0.9423	A	0.9523
1285	7.785	1.891	A	0.9523
1270	7.876	3.838	A	0.9523
1261	7.927	6.027	A	0.9523
1257	7.953	0.5416	A	0.9523
1239	8.069	2.619	A	0.9523
1234	8.101	5.914	A	0.9523
1230	8.128	7.008	A	0.9523
1210	8.267	2.314	A	0.9523
1197	8.352	0.2681	A	0.9523
1184	8.444	0.2164	A	0.9523
1181	8.47	2.506	A	0.9523
1175	8.514	1.663	A	0.9523
1168	8.563	0.7504	A	0.9523
1162	8.606	1.309	A	0.9523
1162	8.609	0.4225	A	0.9523
1152	8.682	1.615	A	0.9523
1133	8.829	0.3141	A	0.9523
1130	8.851	1.295	A	0.9523
1090	9.178	1.573	A	0.9523
1077	9.284	0.5122	A	0.9523
1032	9.693	5.746	A	0.9563
1030	9.709	1.864	A	0.9563
1007	9.927	2.317	A	0.9563
1004	9.964	0.0319	A	0.9563
997.3	10.03	0.8975	A	0.9563
984.9	10.15	0.0263	A	0.9563
984.6	10.16	0.0352	A	0.9563
967.6	10.33	0.2928	A	0.9563
952.7	10.5	5.413	A	0.9563
951.6	10.51	2.215	A	0.9563
940	10.64	2.143	A	0.9563
930.5	10.75	1.624	A	0.9563
921.1	10.86	8.007	A	0.9563
913.1	10.95	3.44	A	0.9563
889.7	11.24	21.17	A	0.9563
887.5	11.27	35.57	A	0.9563
879.3	11.37	2.126	A	0.9563
866	11.55	5.373	A	0.9563
863.5	11.58	4.042	A	0.9563
857.4	11.66	10.14	A	0.9563
845.2	11.83	8.97	A	0.9563
839.8	11.91	0.6711	A	0.9563
833.7	11.99	1.187	A	0.9563
810.5	12.34	48.59	A	0.9563
806.8	12.39	6.919	A	0.9563
802.2	12.47	1.816	A	0.9563
784.6	12.75	0.7902	A	0.9563
777.7	12.86	0.3311	A	0.9563
765.7	13.06	18.5	A	0.9563
761.4	13.13	11	A	0.9563
756.5	13.22	1.397	A	0.9563
749.2	13.35	1.054	A	0.9563
744.2	13.44	54.63	A	0.9563
741.1	13.49	21.12	A	0.9563
735.4	13.6	3.008	A	0.9563
725.6	13.78	3.895	A	0.9563
708.7	14.11	0.8476	A	0.9563
691.7	14.46	1.771	A	0.9563
671.4	14.9	0.5825	A	0.9563
664.1	15.06	1.932	A	0.9563
635.1	15.75	4.882	A	0.9563
632.2	15.82	4.287	A	0.9563
615.5	16.25	5.062	A	0.9563
602.9	16.59	3.534	A	0.9563
588.9	16.98	11.46	A	0.9563
582.5	17.17	0.8785	A	0.9563
561.9	17.8	1.867	A	0.9563
543.6	18.39	3.201	A	0.9563
538.8	18.56	2.157	A	0.9563
535.6	18.67	2.506	A	0.9563
521.7	19.17	2.997	A	0.9563
515.2	19.41	0.3913	A	0.9563
504	19.84	1.405	A	0.9563
498.5	20.06	1.366	A	0.9563
480.9	20.79	1.515	A	0.9563
470.4	21.26	8.886	A	0.9563
458.4	21.81	4.88	A	0.9563
427.8	23.37	3.433	A	0.9563
419.9	23.82	4.505	A	0.9563
412.2	24.26	2.869	A	0.9563
402.6	24.84	0.734	A	0.9563
351.3	28.47	0.0619	A	0.9563
334	29.94	0.4081	A	0.9563
321.3	31.12	0.2602	A	0.9563
307.5	32.53	0.3583	A	0.9563
286.6	34.9	1.155	A	0.9563
258.5	38.68	0.3163	A	0.9563
249.8	40.03	0.1298	A	0.9563
237.3	42.13	0.121	A	0.9563
222.5	44.94	0.1522	A	0.9563
198.9	50.27	0.6144	A	0.9563
180.8	55.32	1.447	A	0.9563
162.5	61.55	0.0697	A	0.9563
122.9	81.35	0.1703	A	0.9563
120.1	83.24	0.0682	A	0.9563
105.3	94.93	0.2267	A	0.9563
83.46	119.8	0.0784	A	0.9563
70.3	142.2	0.0346	A	0.9563
57.46	174	0.1868	A	0.9563
30.88	323.9	0.2312	A	0.9563
27.4	365	0.0026	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