NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3146	3.179	10.59	A	0.9597
3137	3.188	17.9	A	0.9597
3124	3.201	11.09	A	0.9597
3115	3.21	69.93	A	0.9597
3111	3.215	44.01	A	0.9597
3110	3.216	6.044	A	0.9597
3109	3.216	30.07	A	0.9597
3109	3.217	53.3	A	0.9597
3104	3.222	11.93	A	0.9597
3096	3.23	12.37	A	0.9597
3096	3.23	6.065	A	0.9597
3093	3.233	0.1174	A	0.9597
3092	3.234	16.47	A	0.9597
3092	3.235	3.992	A	0.9597
3089	3.237	0.3326	A	0.9597
3088	3.238	0.6977	A	0.9597
3087	3.24	4.952	A	0.9597
3083	3.243	11.06	A	0.9597
3081	3.246	2.301	A	0.9597
3074	3.253	36.25	A	0.9597
3073	3.254	36.01	A	0.9597
3073	3.255	54.54	A	0.9597
3072	3.255	36.51	A	0.9597
3063	3.265	16.22	A	0.9597
3059	3.269	0.8998	A	0.9597
3059	3.269	1.678	A	0.9597
3059	3.269	1.105	A	0.9597
3058	3.27	0.4248	A	0.9597
1619	6.178	0.0745	A	0.9691
1616	6.19	0.9409	A	0.9691
1615	6.191	1.443	A	0.9691
1612	6.203	0.9317	A	0.9691
1611	6.207	0.0978	A	0.9691
1610	6.212	1.6	A	0.9691
1604	6.234	4.883	A	0.9691
1602	6.243	3.178	A	0.9691
1599	6.255	4.433	A	0.9691
1591	6.287	8.431	A	0.9691
1589	6.293	1.322	A	0.9691
1585	6.309	1.543	A	0.9691
1583	6.316	0.3169	A	0.9691
1576	6.345	0.937	A	0.9691
1570	6.371	2.432	A	0.9691
1562	6.403	2.446	A	0.9691
1552	6.443	0.3032	A	0.9691
1545	6.472	5.607	A	0.9691
1538	6.501	0.4018	A	0.9691
1523	6.564	16.28	A	0.9691
1510	6.624	8.069	A	0.9691
1498	6.674	4.051	A	0.9691
1495	6.69	9.201	A	0.9691
1493	6.697	8.172	A	0.9691
1482	6.747	22.81	A	0.9691
1478	6.767	24.28	A	0.9691
1469	6.807	13.81	A	0.9691
1463	6.835	4.519	A	0.9691
1459	6.856	6.06	A	0.9691
1451	6.892	26.77	A	0.9691
1446	6.916	9.739	A	0.9691
1442	6.933	5.502	A	0.9691
1436	6.963	40.8	A	0.9691
1431	6.987	9.026	A	0.9691
1424	7.023	9.537	A	0.9691
1405	7.117	10.55	A	0.9691
1397	7.156	8.665	A	0.9691
1383	7.233	27.97	A	0.9691
1379	7.251	2.065	A	0.9691
1368	7.307	1.621	A	0.9691
1364	7.329	2.793	A	0.9691
1357	7.367	9.791	A	0.9691
1351	7.401	1.528	A	0.9691
1350	7.407	6.742	A	0.9691
1345	7.437	1.38	A	0.9691
1337	7.478	0.1545	A	0.9691
1337	7.482	0.9445	A	0.9691
1332	7.506	1.857	A	0.9691
1330	7.518	3.369	A	0.9691
1325	7.545	2.572	A	0.9691
1321	7.572	4.648	A	0.9691
1317	7.594	2.409	A	0.9691
1312	7.625	1.455	A	0.9691
1309	7.637	0.5033	A	0.9691
1307	7.652	2.664	A	0.9691
1300	7.692	9.953	A	0.9691
1292	7.74	4.38	A	0.9691
1287	7.768	0.2187	A	0.9691
1278	7.826	2.279	A	0.9691
1272	7.862	0.2242	A	0.9691
1268	7.889	8.171	A	0.9691
1262	7.923	6.761	A	0.9691
1251	7.993	0.1585	A	0.9691
1250	8	0.9261	A	0.9691
1243	8.046	0.3491	A	0.9691
1240	8.065	0.4238	A	0.9691
1236	8.089	2.183	A	0.9691
1232	8.12	3.172	A	0.9691
1216	8.224	0.5389	A	0.9691
1213	8.246	1.746	A	0.9691
1207	8.286	0.0255	A	0.9691
1192	8.391	1.343	A	0.9691
1180	8.476	2.348	A	0.9691
1175	8.511	1.496	A	0.9691
1170	8.547	1.321	A	0.9691
1168	8.561	1.52	A	0.9691
1167	8.573	0.3187	A	0.9691
1158	8.635	0.6552	A	0.9691
1145	8.734	0.7673	A	0.9691
1138	8.791	0.0528	A	0.9691
1131	8.841	0.6634	A	0.9691
1130	8.85	0.3196	A	0.9691
1112	8.99	0.8822	A	0.9691
1107	9.035	0.1073	A	0.9691
1103	9.064	1.804	A	0.9691
1083	9.235	0.7359	A	0.9691
1080	9.261	1.965	A	0.9794
1074	9.309	2.711	A	0.9794
1071	9.34	0.0787	A	0.9794
1066	9.383	3.027	A	0.9794
1063	9.407	4.321	A	0.9794
1054	9.487	5.944	A	0.9794
1046	9.562	0.2925	A	0.9794
1039	9.629	1.748	A	0.9794
1007	9.93	0.2481	A	0.9794
1006	9.944	0.9229	A	0.9794
998.8	10.01	0.5631	A	0.9794
990.3	10.1	0.4257	A	0.9794
958.8	10.43	0.0008	A	0.9794
958	10.44	0.0055	A	0.9794
957.5	10.44	0.0021	A	0.9794
952.9	10.49	0.0021	A	0.9794
939.1	10.65	0.4244	A	0.9794
930	10.75	0.7793	A	0.9794
926.7	10.79	0.0987	A	0.9794
920.6	10.86	0.4163	A	0.9794
919.5	10.88	1.233	A	0.9794
913.9	10.94	0.303	A	0.9794
910	10.99	0.2854	A	0.9794
906.7	11.03	0.0559	A	0.9794
905.9	11.04	0.5768	A	0.9794
898.4	11.13	0.5736	A	0.9794
886.5	11.28	0.3134	A	0.9794
870.1	11.49	1.26	A	0.9794
869.7	11.5	2.086	A	0.9794
852.2	11.73	0.3994	A	0.9794
851.4	11.74	2.752	A	0.9794
847	11.81	0.0624	A	0.9794
845	11.83	0.0464	A	0.9794
837.5	11.94	2.254	A	0.9794
822.7	12.15	4.662	A	0.9794
817.7	12.23	33.15	A	0.9794
815	12.27	1.956	A	0.9794
805.3	12.42	19.37	A	0.9794
801.9	12.47	0.8183	A	0.9794
795.9	12.57	24.02	A	0.9794
793.5	12.6	23.02	A	0.9794
787.6	12.7	1.539	A	0.9794
779.2	12.83	1.087	A	0.9794
776.6	12.88	1.124	A	0.9794
769.6	12.99	0.8901	A	0.9794
766	13.05	0.2935	A	0.9794
759.1	13.17	8.622	A	0.9794
758	13.19	0.1024	A	0.9794
754.7	13.25	61.08	A	0.9794
753.5	13.27	81.37	A	0.9794
750.1	13.33	13.13	A	0.9794
748.8	13.35	12.13	A	0.9794
744.1	13.44	6.74	A	0.9794
737.3	13.56	0.474	A	0.9794
733.3	13.64	0.3829	A	0.9794
729.6	13.71	7.439	A	0.9794
716.5	13.96	2.309	A	0.9794
712.7	14.03	2.34	A	0.9794
712.4	14.04	6.267	A	0.9794
711.4	14.06	5.191	A	0.9794
702.3	14.24	2.385	A	0.9794
701.6	14.25	0.5287	A	0.9794
690.8	14.48	0.6457	A	0.9794
681.4	14.68	0.9847	A	0.9794
678.6	14.74	2.01	A	0.9794
661.4	15.12	0.8468	A	0.9794
660	15.15	1.274	A	0.9794
659.1	15.17	1.406	A	0.9794
650.1	15.38	0.2178	A	0.9794
648.4	15.42	0.7513	A	0.9794
638.5	15.66	5.274	A	0.9794
627.4	15.94	6.845	A	0.9794
623.7	16.03	0.083	A	0.9794
620.2	16.12	2.205	A	0.9794
615.7	16.24	0.0828	A	0.9794
615.3	16.25	0.7708	A	0.9794
606.4	16.49	1.619	A	0.9794
603	16.58	7.917	A	0.9794
595.3	16.8	0.6897	A	0.9794
588.5	16.99	0.0641	A	0.9794
577.9	17.3	2.245	A	0.9794
570.1	17.54	0.414	A	0.9794
560.3	17.85	1.994	A	0.9794
558.2	17.91	1.817	A	0.9794
554.5	18.03	0.0267	A	0.9794
550.7	18.16	1.636	A	0.9794
540.6	18.5	1.692	A	0.9794
528.5	18.92	2.245	A	0.9794
519	19.27	2.976	A	0.9794
514.3	19.44	1.024	A	0.9794
505.4	19.79	0.3332	A	0.9794
504.1	19.84	0.6014	A	0.9794
487.8	20.5	2.192	A	0.9794
484.5	20.64	1.541	A	0.9794
478.5	20.9	0.5461	A	0.9794
467.1	21.41	0.6729	A	0.9794
454.5	22	1.685	A	0.9794
449.2	22.26	0.0554	A	0.9794
445	22.47	0.4144	A	0.9794
433.7	23.06	4.956	A	0.9794
433.5	23.07	1.855	A	0.9794
424.7	23.55	1.61	A	0.9794
417.5	23.95	0.5464	A	0.9794
415.6	24.06	0.6443	A	0.9794
409.9	24.39	1.003	A	0.9794
404.5	24.72	1.644	A	0.9794
392.7	25.46	0.6644	A	0.9794
391.2	25.56	0.2701	A	0.9794
375.8	26.61	0.0552	A	0.9794
356.5	28.05	0.635	A	0.9794
348.2	28.72	0.0492	A	0.9794
326.2	30.65	0.0582	A	0.9794
308.9	32.37	0.0205	A	0.9794
302.8	33.02	0.0185	A	0.9794
301.1	33.21	0.1192	A	0.9794
296.1	33.77	0.0407	A	0.9794
290.9	34.38	0.292	A	0.9794
277.8	36	0.0864	A	0.9794
273.2	36.61	0.0772	A	0.9794
269.1	37.16	0.0153	A	0.9794
228.9	43.68	0.0154	A	0.9794
225.1	44.43	0.0336	A	0.9794
224	44.64	0.0635	A	0.9794
187.4	53.37	0.0236	A	0.9794
166.8	59.96	0.1388	A	0.9794
161.6	61.9	0.0975	A	0.9794
159	62.88	0.1149	A	0.9794
146.6	68.19	1.211	A	0.9794
131.9	75.79	0.0366	A	0.9794
125.1	79.92	1.628	A	0.9794
118.5	84.36	0.1536	A	0.9794
115.8	86.37	0.1271	A	0.9794
89.2	112.1	0.0146	A	0.9794
75.66	132.2	0.0557	A	0.9794
71.71	139.4	0.0783	A	0.9794
69.64	143.6	0.0589	A	0.9794
54.79	182.5	0.1782	A	0.9794
52.5	190.5	0.2591	A	0.9794
40.77	245.3	0.0009	A	0.9794
38.64	258.8	0.0006	A	0.9794
20.2	495	0.1	A	0.9794
16.49	606.5	0.0003	A	0.9794
7.555	1324	0.0039	A	0.9794
6.601	1515	0.0006	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