NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3079	3.248	16.19	A	0.9597
3077	3.25	45.16	A	0.9597
3075	3.252	42.23	A	0.9597
3068	3.259	92.75	A	0.9597
3068	3.26	70.67	A	0.9597
3067	3.26	102	A	0.9597
3066	3.261	39.04	A	0.9597
3066	3.262	12.51	A	0.9597
3065	3.263	1.007	A	0.9597
3063	3.264	20.86	A	0.9597
3063	3.265	11.61	A	0.9597
3059	3.269	4.054	A	0.9597
3052	3.277	1.93	A	0.9597
3051	3.278	5.374	A	0.9597
3050	3.279	5.772	A	0.9597
3050	3.279	3.389	A	0.9597
3049	3.28	7.097	A	0.9597
3048	3.28	3.402	A	0.9597
3048	3.281	4.747	A	0.9597
3047	3.282	2.743	A	0.9597
1626	6.149	8.438	A	0.9691
1617	6.186	2.073	A	0.9691
1616	6.189	7.146	A	0.9691
1613	6.201	13.27	A	0.9691
1608	6.219	23.38	A	0.9691
1603	6.24	2.782	A	0.9691
1597	6.261	7.402	A	0.9691
1590	6.288	1.939	A	0.9691
1579	6.332	4.117	A	0.9691
1565	6.389	11.47	A	0.9691
1558	6.417	5.673	A	0.9691
1545	6.474	0.0538	A	0.9691
1526	6.553	0.0155	A	0.9691
1520	6.579	6.056	A	0.9691
1504	6.649	0.1501	A	0.9691
1496	6.684	2.836	A	0.9691
1488	6.718	1.724	A	0.9691
1476	6.774	3.017	A	0.9691
1475	6.781	14.49	A	0.9691
1456	6.868	7.078	A	0.9691
1451	6.893	1.71	A	0.9691
1450	6.896	3.403	A	0.9691
1436	6.964	11.16	A	0.9691
1431	6.989	1.509	A	0.9691
1426	7.013	0.248	A	0.9691
1416	7.06	3.452	A	0.9691
1409	7.099	0.1986	A	0.9691
1406	7.114	1.36	A	0.9691
1396	7.165	0.6677	A	0.9691
1394	7.176	1.061	A	0.9691
1388	7.207	7.134	A	0.9691
1386	7.215	0.5756	A	0.9691
1379	7.25	3.104	A	0.9691
1370	7.3	3.015	A	0.9691
1354	7.388	0.6016	A	0.9691
1347	7.425	18.71	A	0.9691
1340	7.464	0.5461	A	0.9691
1333	7.503	2.188	A	0.9691
1328	7.531	5.397	A	0.9691
1300	7.691	8.606	A	0.9691
1299	7.7	15.01	A	0.9691
1288	7.766	5.261	A	0.9691
1286	7.775	6.71	A	0.9691
1253	7.983	4.972	A	0.9691
1251	7.996	0.5414	A	0.9691
1236	8.088	5.46	A	0.9691
1226	8.154	1.175	A	0.9691
1222	8.185	1.419	A	0.9691
1216	8.224	0.776	A	0.9691
1215	8.232	0.631	A	0.9691
1211	8.254	7.786	A	0.9691
1205	8.298	1.633	A	0.9691
1194	8.375	3.73	A	0.9691
1187	8.425	0.6836	A	0.9691
1178	8.491	0.0585	A	0.9691
1175	8.51	2.323	A	0.9691
1155	8.656	3.401	A	0.9691
1146	8.726	0.1866	A	0.9691
1145	8.735	0.8522	A	0.9691
1143	8.75	2.539	A	0.9691
1139	8.781	4.848	A	0.9691
1120	8.926	5.817	A	0.9691
1110	9.011	1.233	A	0.9691
1097	9.112	1.018	A	0.9691
1077	9.289	2.027	A	0.9794
1072	9.324	1.282	A	0.9794
1042	9.593	1.741	A	0.9794
1000	9.997	0.496	A	0.9794
994.6	10.05	0.7892	A	0.9794
961.8	10.4	5.808	A	0.9794
957.4	10.44	0.6152	A	0.9794
953.8	10.48	0.0326	A	0.9794
948	10.55	0.4448	A	0.9794
947.6	10.55	0.002	A	0.9794
940.4	10.63	0.1414	A	0.9794
933.8	10.71	0.5863	A	0.9794
933	10.72	0.0498	A	0.9794
917.9	10.89	4.315	A	0.9794
904	11.06	0.4852	A	0.9794
896.6	11.15	29.42	A	0.9794
890.9	11.22	19.12	A	0.9794
881.8	11.34	72.11	A	0.9794
872.9	11.46	1.038	A	0.9794
871.6	11.47	1.705	A	0.9794
864.9	11.56	21.49	A	0.9794
854.1	11.71	33.66	A	0.9794
843.3	11.86	18.65	A	0.9794
834.4	11.99	23.88	A	0.9794
822.8	12.15	4.112	A	0.9794
822.5	12.16	1.807	A	0.9794
811.5	12.32	1.135	A	0.9794
808.5	12.37	1.915	A	0.9794
801.8	12.47	2.488	A	0.9794
796.4	12.56	0.5508	A	0.9794
794	12.6	0.5866	A	0.9794
781.6	12.79	18.23	A	0.9794
779	12.84	0.5529	A	0.9794
772.7	12.94	0.4005	A	0.9794
765	13.07	3.042	A	0.9794
764.6	13.08	0.978	A	0.9794
757.3	13.2	0.1298	A	0.9794
749.9	13.33	2.355	A	0.9794
748.1	13.37	1.771	A	0.9794
746.6	13.39	6.486	A	0.9794
731.9	13.66	2.879	A	0.9794
723.5	13.82	1.299	A	0.9794
707.7	14.13	2.553	A	0.9794
697.7	14.33	4.763	A	0.9794
680.4	14.7	0.246	A	0.9794
675.3	14.81	0.0368	A	0.9794
669.1	14.95	0.9679	A	0.9794
658.8	15.18	10.95	A	0.9794
655.5	15.26	0.4315	A	0.9794
634.1	15.77	0.3317	A	0.9794
628.1	15.92	0.5613	A	0.9794
616.2	16.23	4.049	A	0.9794
608.7	16.43	0.2096	A	0.9794
599.6	16.68	1.384	A	0.9794
588	17.01	0.6614	A	0.9794
581.5	17.2	2.279	A	0.9794
572.9	17.46	6.161	A	0.9794
569.2	17.57	0.6335	A	0.9794
548.5	18.23	7.501	A	0.9794
544.6	18.36	1.686	A	0.9794
542.6	18.43	0.4052	A	0.9794
533.4	18.75	5.572	A	0.9794
524.4	19.07	1.329	A	0.9794
517.5	19.32	0.6525	A	0.9794
515.1	19.41	0.5418	A	0.9794
501.8	19.93	0.5004	A	0.9794
491.9	20.33	1.435	A	0.9794
487.8	20.5	0.3266	A	0.9794
467.8	21.38	0.7423	A	0.9794
465.9	21.46	3.722	A	0.9794
464	21.55	0.4541	A	0.9794
450.5	22.2	0.0235	A	0.9794
442.7	22.59	4.774	A	0.9794
418.8	23.88	1.708	A	0.9794
406.2	24.62	2.797	A	0.9794
397.9	25.13	0.8538	A	0.9794
389	25.71	0.0215	A	0.9794
382.9	26.12	0.3137	A	0.9794
370.3	27.01	4.879	A	0.9794
364.7	27.42	1.353	A	0.9794
340.4	29.38	3.803	A	0.9794
339.9	29.42	0.2857	A	0.9794
319	31.34	1.528	A	0.9794
302.5	33.06	0.0168	A	0.9794
294	34.02	0.0086	A	0.9794
284	35.21	0.0965	A	0.9794
260.3	38.42	0.0281	A	0.9794
252.2	39.66	0.6268	A	0.9794
220.6	45.33	0.0908	A	0.9794
208.8	47.9	1.206	A	0.9794
204.6	48.87	0.2935	A	0.9794
178.4	56.06	1.071	A	0.9794
159.9	62.53	0.2356	A	0.9794
150.9	66.27	0.595	A	0.9794
129.4	77.29	1.778	A	0.9794
106.4	93.95	0.0417	A	0.9794
103.2	96.94	0.5704	A	0.9794
85.03	117.6	0.0707	A	0.9794
78.12	128	0.1786	A	0.9794
55.45	180.4	0.0679	A	0.9794
23.52	425.2	0.1403	A	0.9794
14.31	698.6	0.0034	A	0.9794

Vibrations

Note(s):

#b3lyp/6-31g* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "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
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "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
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS