NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.18	18.95	A	0.9597
3143	3.181	13.17	A	0.9597
3115	3.21	65.95	A	0.9597
3111	3.214	28.41	A	0.9597
3110	3.216	9.811	A	0.9597
3109	3.216	51.36	A	0.9597
3105	3.221	5.558	A	0.9597
3099	3.227	4.327	A	0.9597
3097	3.229	5.664	A	0.9597
3094	3.232	0.191	A	0.9597
3094	3.232	29.41	A	0.9597
3092	3.235	18.42	A	0.9597
3090	3.236	4.179	A	0.9597
3089	3.237	0.483	A	0.9597
3087	3.24	4.327	A	0.9597
3081	3.246	3.167	A	0.9597
3073	3.254	22.26	A	0.9597
3073	3.254	39.33	A	0.9597
3073	3.254	59.4	A	0.9597
3063	3.265	16.59	A	0.9597
3063	3.265	27.56	A	0.9597
3059	3.269	1.239	A	0.9597
3059	3.269	0.5643	A	0.9597
3059	3.269	1.268	A	0.9597
1616	6.19	1.625	A	0.9691
1615	6.192	0.7142	A	0.9691
1615	6.192	0.3517	A	0.9691
1610	6.213	0.3577	A	0.9691
1604	6.233	10.55	A	0.9691
1603	6.239	5.644	A	0.9691
1601	6.246	12.22	A	0.9691
1599	6.256	1.447	A	0.9691
1592	6.283	6.101	A	0.9691
1591	6.286	7.372	A	0.9691
1585	6.309	0.7793	A	0.9691
1583	6.317	1.929	A	0.9691
1578	6.338	0.1344	A	0.9691
1563	6.396	0.3528	A	0.9691
1552	6.443	1.262	A	0.9691
1539	6.496	2.692	A	0.9691
1537	6.505	6.765	A	0.9691
1526	6.553	18.09	A	0.9691
1503	6.652	4.066	A	0.9691
1497	6.68	0.3957	A	0.9691
1494	6.694	1.064	A	0.9691
1483	6.742	8.711	A	0.9691
1479	6.76	9.716	A	0.9691
1477	6.77	7.746	A	0.9691
1465	6.826	3.067	A	0.9691
1458	6.859	9.532	A	0.9691
1451	6.89	2.293	A	0.9691
1449	6.901	19.8	A	0.9691
1437	6.958	3.515	A	0.9691
1431	6.989	5.646	A	0.9691
1419	7.049	2.987	A	0.9691
1401	7.138	77.07	A	0.9691
1393	7.176	4.586	A	0.9691
1389	7.2	16.29	A	0.9691
1381	7.239	2.287	A	0.9691
1374	7.277	2.812	A	0.9691
1368	7.312	5.186	A	0.9691
1363	7.337	1.007	A	0.9691
1359	7.356	6.967	A	0.9691
1351	7.402	2.823	A	0.9691
1343	7.448	1.672	A	0.9691
1336	7.488	1.261	A	0.9691
1334	7.495	1.569	A	0.9691
1332	7.507	0.8535	A	0.9691
1328	7.53	5.448	A	0.9691
1321	7.567	0.4639	A	0.9691
1316	7.598	1.007	A	0.9691
1314	7.612	0.942	A	0.9691
1306	7.654	0.1881	A	0.9691
1301	7.686	8.585	A	0.9691
1290	7.751	1.366	A	0.9691
1283	7.794	0.4423	A	0.9691
1279	7.821	2.142	A	0.9691
1270	7.876	0.0641	A	0.9691
1267	7.896	9.716	A	0.9691
1259	7.944	0.6521	A	0.9691
1256	7.963	5.846	A	0.9691
1248	8.011	0.3703	A	0.9691
1245	8.031	0.6451	A	0.9691
1233	8.11	1.443	A	0.9691
1217	8.219	0.707	A	0.9691
1216	8.223	0.2617	A	0.9691
1204	8.306	0.173	A	0.9691
1200	8.334	1.586	A	0.9691
1188	8.417	0.2192	A	0.9691
1179	8.483	3.91	A	0.9691
1172	8.532	1.809	A	0.9691
1170	8.544	2.688	A	0.9691
1168	8.561	0.4235	A	0.9691
1151	8.689	0.1233	A	0.9691
1141	8.767	0.5513	A	0.9691
1134	8.82	1.745	A	0.9691
1127	8.875	3.811	A	0.9691
1112	8.992	3.143	A	0.9691
1111	8.999	0.0346	A	0.9691
1098	9.104	2.011	A	0.9691
1095	9.132	0.4147	A	0.9691
1081	9.247	1.413	A	0.9794
1074	9.313	3.663	A	0.9794
1072	9.33	6.401	A	0.9794
1068	9.366	0.7652	A	0.9794
1060	9.438	1.572	A	0.9794
1049	9.529	2.535	A	0.9794
1039	9.625	0.4516	A	0.9794
1007	9.929	0.5829	A	0.9794
1006	9.943	1.814	A	0.9794
989.5	10.11	1.185	A	0.9794
957.8	10.44	0.0066	A	0.9794
956.5	10.45	0.0022	A	0.9794
954.6	10.48	0.0019	A	0.9794
940.3	10.63	0.3637	A	0.9794
939	10.65	0.2907	A	0.9794
931	10.74	0.1262	A	0.9794
923.1	10.83	0.0208	A	0.9794
915.3	10.93	1.972	A	0.9794
912.6	10.96	0.0441	A	0.9794
912.3	10.96	0.0151	A	0.9794
908.8	11	0.1636	A	0.9794
900.5	11.11	0.3116	A	0.9794
890.6	11.23	0.1267	A	0.9794
871.1	11.48	0.9731	A	0.9794
869	11.51	0.5559	A	0.9794
862.6	11.59	0.1402	A	0.9794
849.8	11.77	0.0818	A	0.9794
846.4	11.82	0.0378	A	0.9794
843.6	11.85	0.2762	A	0.9794
826.3	12.1	1.857	A	0.9794
814.9	12.27	3.427	A	0.9794
812	12.32	0.1991	A	0.9794
805.3	12.42	0.009	A	0.9794
803.2	12.45	1.104	A	0.9794
800.9	12.49	35.12	A	0.9794
797.2	12.54	4.046	A	0.9794
796.2	12.56	2.109	A	0.9794
792.9	12.61	25.68	A	0.9794
788.2	12.69	61.52	A	0.9794
769.1	13	0.5035	A	0.9794
757.3	13.21	30.76	A	0.9794
754.4	13.25	18.89	A	0.9794
749.6	13.34	0.7082	A	0.9794
748.8	13.35	25.17	A	0.9794
748	13.37	53.85	A	0.9794
746.1	13.4	9.79	A	0.9794
736.4	13.58	2.695	A	0.9794
731.5	13.67	0.3818	A	0.9794
727.3	13.75	1.076	A	0.9794
718.7	13.91	1.083	A	0.9794
716	13.97	0.4354	A	0.9794
710.1	14.08	0.9702	A	0.9794
695.8	14.37	2.289	A	0.9794
690.3	14.49	0.0803	A	0.9794
677.9	14.75	0.1017	A	0.9794
676.3	14.79	0.2013	A	0.9794
675.1	14.81	0.0524	A	0.9794
667.4	14.98	1.937	A	0.9794
664.3	15.05	0.6269	A	0.9794
655.3	15.26	4.875	A	0.9794
654.4	15.28	0.0314	A	0.9794
649.5	15.4	0.7237	A	0.9794
629.5	15.89	4.653	A	0.9794
624.7	16.01	0.1193	A	0.9794
620.7	16.11	16.34	A	0.9794
618.5	16.17	1.38	A	0.9794
610.7	16.38	0.107	A	0.9794
608.7	16.43	0.4215	A	0.9794
593.2	16.86	2.284	A	0.9794
589.1	16.98	1.31	A	0.9794
587.5	17.02	0.9789	A	0.9794
576.8	17.34	4.306	A	0.9794
573	17.45	0.7111	A	0.9794
564.9	17.7	4.355	A	0.9794
558.1	17.92	0.176	A	0.9794
546	18.32	0.5493	A	0.9794
540	18.52	6.763	A	0.9794
537.5	18.61	0.1935	A	0.9794
523.3	19.11	0.062	A	0.9794
517.1	19.34	1.373	A	0.9794
508.8	19.66	0.3759	A	0.9794
502	19.92	0.6502	A	0.9794
493.2	20.28	0.3039	A	0.9794
483.2	20.69	0.1037	A	0.9794
478.7	20.89	0.3227	A	0.9794
460.2	21.73	1.383	A	0.9794
459.4	21.77	1.677	A	0.9794
449.7	22.24	1.953	A	0.9794
448.8	22.28	0.4902	A	0.9794
436.3	22.92	0.2687	A	0.9794
430.7	23.22	1.037	A	0.9794
422.1	23.69	0.015	A	0.9794
398.2	25.11	0.4208	A	0.9794
392	25.51	0.6755	A	0.9794
368.1	27.17	0.6657	A	0.9794
364.4	27.44	0.6255	A	0.9794
356.4	28.06	0.0579	A	0.9794
346.1	28.89	0.3427	A	0.9794
340.1	29.4	0.0997	A	0.9794
329.2	30.37	0.0211	A	0.9794
315	31.74	0.0356	A	0.9794
300.2	33.31	0.1202	A	0.9794
297.6	33.6	0.0668	A	0.9794
293.8	34.04	0.0181	A	0.9794
278.8	35.87	0.3569	A	0.9794
267.5	37.39	0.1925	A	0.9794
263.4	37.96	0.0394	A	0.9794
241.3	41.44	0.4507	A	0.9794
215.4	46.42	0.127	A	0.9794
202.2	49.45	0.0527	A	0.9794
184.1	54.32	0.012	A	0.9794
166.1	60.21	0.0028	A	0.9794
154.9	64.56	0.0634	A	0.9794
153.8	65.04	0.092	A	0.9794
133.4	74.98	0.7794	A	0.9794
123.3	81.1	0.8952	A	0.9794
112.7	88.74	0.0384	A	0.9794
105.6	94.7	0.2168	A	0.9794
94.39	105.9	0.0318	A	0.9794
71.31	140.2	0.1548	A	0.9794
67.89	147.3	0.2774	A	0.9794
52.41	190.8	0.5217	A	0.9794
46.71	214.1	0.0507	A	0.9794
40.44	247.3	0.0046	A	0.9794
18.17	550.4	0.032	A	0.9794
9.106	1098	0.0024	A	0.9794
6.121	1634	0.0007	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