NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3147	3.178	9.919	A	0.9597
3127	3.198	10.47	A	0.9597
3115	3.211	64.69	A	0.9597
3113	3.212	78.45	A	0.9597
3112	3.213	48.47	A	0.9597
3110	3.215	4.019	A	0.9597
3109	3.216	30.02	A	0.9597
3105	3.22	7.24	A	0.9597
3104	3.222	2.587	A	0.9597
3094	3.232	2.663	A	0.9597
3094	3.232	8.503	A	0.9597
3093	3.233	4.999	A	0.9597
3092	3.234	0.2637	A	0.9597
3091	3.235	16.83	A	0.9597
3089	3.237	2.518	A	0.9597
3087	3.24	3.253	A	0.9597
3083	3.244	0.0651	A	0.9597
3080	3.246	3.196	A	0.9597
3073	3.254	44.3	A	0.9597
3073	3.254	19.66	A	0.9597
3072	3.255	51.77	A	0.9597
3064	3.264	41.84	A	0.9597
3063	3.265	7.977	A	0.9597
3059	3.269	1.81	A	0.9597
3059	3.269	1.468	A	0.9597
3059	3.269	0.5855	A	0.9597
1616	6.189	0.4713	A	0.9691
1615	6.19	0.0087	A	0.9691
1615	6.193	0.7193	A	0.9691
1611	6.208	2.115	A	0.9691
1606	6.226	14.96	A	0.9691
1604	6.234	0.1698	A	0.9691
1603	6.24	9.234	A	0.9691
1598	6.258	22.58	A	0.9691
1597	6.262	7.361	A	0.9691
1592	6.283	1.115	A	0.9691
1589	6.294	0.6288	A	0.9691
1587	6.3	2.687	A	0.9691
1584	6.313	2.533	A	0.9691
1581	6.327	0.5206	A	0.9691
1564	6.394	0.4067	A	0.9691
1552	6.442	0.2121	A	0.9691
1550	6.45	0.8307	A	0.9691
1541	6.489	6.235	A	0.9691
1537	6.504	2.029	A	0.9691
1526	6.553	2.451	A	0.9691
1508	6.632	2.718	A	0.9691
1494	6.692	4.509	A	0.9691
1492	6.702	9.207	A	0.9691
1484	6.737	1.086	A	0.9691
1480	6.757	7.648	A	0.9691
1477	6.77	22.33	A	0.9691
1471	6.799	0.1628	A	0.9691
1464	6.83	4.343	A	0.9691
1460	6.849	22.5	A	0.9691
1452	6.888	30.49	A	0.9691
1443	6.928	5.693	A	0.9691
1438	6.955	9.127	A	0.9691
1430	6.995	2.255	A	0.9691
1417	7.058	1.639	A	0.9691
1408	7.103	6.749	A	0.9691
1399	7.149	4.291	A	0.9691
1385	7.223	21.56	A	0.9691
1382	7.234	8.329	A	0.9691
1379	7.252	0.9346	A	0.9691
1376	7.266	37.63	A	0.9691
1371	7.293	0.2843	A	0.9691
1366	7.321	3.196	A	0.9691
1354	7.383	0.8243	A	0.9691
1348	7.419	6.203	A	0.9691
1344	7.442	2.466	A	0.9691
1342	7.449	3.374	A	0.9691
1338	7.473	4.97	A	0.9691
1335	7.492	2.222	A	0.9691
1333	7.5	1.096	A	0.9691
1329	7.523	5.139	A	0.9691
1326	7.542	2.134	A	0.9691
1322	7.564	16.74	A	0.9691
1316	7.597	0.1093	A	0.9691
1312	7.624	3.153	A	0.9691
1311	7.631	3.537	A	0.9691
1293	7.735	0.1957	A	0.9691
1285	7.784	0.5967	A	0.9691
1280	7.811	4.795	A	0.9691
1275	7.841	5.756	A	0.9691
1273	7.853	1.787	A	0.9691
1269	7.883	0.3411	A	0.9691
1262	7.923	2.613	A	0.9691
1254	7.973	1.187	A	0.9691
1254	7.977	6.791	A	0.9691
1247	8.021	3.619	A	0.9691
1239	8.074	0.8554	A	0.9691
1229	8.134	0.5686	A	0.9691
1222	8.185	0.4119	A	0.9691
1211	8.255	0.3891	A	0.9691
1207	8.283	0.76	A	0.9691
1198	8.347	0.0328	A	0.9691
1195	8.369	0.8624	A	0.9691
1175	8.512	1.685	A	0.9691
1173	8.525	0.6572	A	0.9691
1170	8.55	2.907	A	0.9691
1166	8.575	0.9658	A	0.9691
1159	8.626	0.5223	A	0.9691
1147	8.719	0.0505	A	0.9691
1142	8.757	1.735	A	0.9691
1131	8.838	0.5001	A	0.9691
1128	8.865	3.053	A	0.9691
1120	8.925	3.185	A	0.9691
1109	9.013	0.4908	A	0.9691
1103	9.066	0.5417	A	0.9691
1090	9.177	1.103	A	0.9691
1084	9.229	0.3844	A	0.9691
1077	9.282	2.128	A	0.9794
1072	9.329	0.2703	A	0.9794
1068	9.367	3.756	A	0.9794
1065	9.386	2.916	A	0.9794
1059	9.44	3.778	A	0.9794
1042	9.598	4.313	A	0.9794
1032	9.686	0.8902	A	0.9794
1007	9.931	0.2305	A	0.9794
1006	9.942	0.2929	A	0.9794
989.9	10.1	0.7913	A	0.9794
958	10.44	0.0002	A	0.9794
956.5	10.45	0.0121	A	0.9794
956	10.46	0.005	A	0.9794
944.6	10.59	0.3477	A	0.9794
939.4	10.65	0.041	A	0.9794
935.9	10.69	0.0625	A	0.9794
926.4	10.79	0.023	A	0.9794
919.3	10.88	0.5196	A	0.9794
913.6	10.95	0.6426	A	0.9794
912.7	10.96	1.071	A	0.9794
912	10.96	1.398	A	0.9794
904.1	11.06	0.3005	A	0.9794
897.9	11.14	0.2088	A	0.9794
888.3	11.26	0.0458	A	0.9794
873.1	11.45	0.0698	A	0.9794
870.1	11.49	0.2627	A	0.9794
860.5	11.62	3.766	A	0.9794
857.2	11.67	0.6133	A	0.9794
850.1	11.76	3.116	A	0.9794
846	11.82	0.0197	A	0.9794
845	11.83	0.0235	A	0.9794
837.8	11.94	5.271	A	0.9794
835.4	11.97	3.868	A	0.9794
826.9	12.09	12.99	A	0.9794
809.3	12.36	1.03	A	0.9794
805.4	12.42	1.654	A	0.9794
799.6	12.51	51.76	A	0.9794
797.2	12.54	0.1014	A	0.9794
796	12.56	1.207	A	0.9794
789.5	12.67	10.32	A	0.9794
783.6	12.76	54.42	A	0.9794
772.5	12.95	2.243	A	0.9794
764.1	13.09	0.9207	A	0.9794
758.8	13.18	3.425	A	0.9794
754	13.26	93.04	A	0.9794
753.4	13.27	0.8545	A	0.9794
750.7	13.32	11.71	A	0.9794
746.4	13.4	1.288	A	0.9794
742.5	13.47	25.56	A	0.9794
739.7	13.52	19.93	A	0.9794
730.8	13.68	0.205	A	0.9794
728.8	13.72	1.832	A	0.9794
727.7	13.74	0.5354	A	0.9794
724.3	13.81	1.238	A	0.9794
723.8	13.82	1.552	A	0.9794
719.1	13.91	0.0397	A	0.9794
714.7	13.99	0.6519	A	0.9794
699.8	14.29	0.3656	A	0.9794
696.1	14.37	0.626	A	0.9794
691.3	14.46	0.6144	A	0.9794
688.8	14.52	1.605	A	0.9794
681.1	14.68	0.0329	A	0.9794
672.9	14.86	3.314	A	0.9794
665.6	15.02	0.2655	A	0.9794
653	15.31	2.544	A	0.9794
643.7	15.54	0.4323	A	0.9794
639.6	15.64	0.1462	A	0.9794
635.6	15.73	2.692	A	0.9794
630.5	15.86	3.041	A	0.9794
623.1	16.05	3.77	A	0.9794
622.5	16.06	0.3439	A	0.9794
615.7	16.24	8.541	A	0.9794
613.4	16.3	0.7253	A	0.9794
603.7	16.56	0.738	A	0.9794
595.4	16.8	0.3284	A	0.9794
592.4	16.88	0.5428	A	0.9794
587.1	17.03	0.0318	A	0.9794
580.8	17.22	2.896	A	0.9794
579.2	17.26	6.811	A	0.9794
568.1	17.6	2.065	A	0.9794
556.6	17.97	0.1648	A	0.9794
552.4	18.1	1.731	A	0.9794
546	18.31	0.311	A	0.9794
537.8	18.59	2.41	A	0.9794
537.2	18.61	0.8195	A	0.9794
534.8	18.7	0.4319	A	0.9794
525.6	19.03	1.902	A	0.9794
501.2	19.95	0.9558	A	0.9794
497.6	20.1	1.864	A	0.9794
496	20.16	0.3102	A	0.9794
488.3	20.48	0.6787	A	0.9794
484.3	20.65	0.7479	A	0.9794
475.6	21.02	3.192	A	0.9794
472	21.19	0.6257	A	0.9794
468.9	21.32	0.32	A	0.9794
464.5	21.53	0.4594	A	0.9794
464	21.55	0.4914	A	0.9794
444.2	22.51	3.483	A	0.9794
437.8	22.84	0.2048	A	0.9794
434.1	23.04	0.3883	A	0.9794
428.4	23.34	0.0241	A	0.9794
407.7	24.53	0.1243	A	0.9794
399.7	25.02	1.098	A	0.9794
370.8	26.97	0.7811	A	0.9794
356.6	28.04	0.3544	A	0.9794
352.8	28.34	0.2101	A	0.9794
336.7	29.7	0.5002	A	0.9794
331.3	30.19	0.4704	A	0.9794
319.7	31.28	0.0528	A	0.9794
319.3	31.32	0.0205	A	0.9794
314	31.85	0.3224	A	0.9794
307.3	32.54	0.3335	A	0.9794
301.7	33.15	0.0247	A	0.9794
297.4	33.62	0.1312	A	0.9794
294	34.02	0.1697	A	0.9794
287.2	34.82	0.0301	A	0.9794
266.1	37.58	0.0323	A	0.9794
251.7	39.73	0.0763	A	0.9794
249.4	40.09	0.4064	A	0.9794
217	46.08	0.0426	A	0.9794
205.6	48.63	0.015	A	0.9794
180.6	55.39	0.0354	A	0.9794
169.1	59.12	0.3371	A	0.9794
159.1	62.86	0.209	A	0.9794
155.4	64.34	0.3527	A	0.9794
148.2	67.49	0.477	A	0.9794
129.8	77.06	0.7409	A	0.9794
120.5	83	0.5685	A	0.9794
113	88.51	0.4482	A	0.9794
96.8	103.3	0.0061	A	0.9794
78.47	127.4	0.0574	A	0.9794
76.81	130.2	0.0961	A	0.9794
72.75	137.5	0.2107	A	0.9794
60.75	164.6	0.0224	A	0.9794
44.97	222.4	0.0335	A	0.9794
41.76	239.5	0.3633	A	0.9794
27.5	363.6	0.0728	A	0.9794
20.66	484.1	0.0212	A	0.9794
11.97	835.3	0.0037	A	0.9794
7.457	1341	0.001	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