NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.18	17.11	A	0.9597
3144	3.181	17.06	A	0.9597
3143	3.181	12.41	A	0.9597
3113	3.213	66.52	A	0.9597
3111	3.214	29.03	A	0.9597
3110	3.216	42.68	A	0.9597
3105	3.221	6.463	A	0.9597
3099	3.227	4.697	A	0.9597
3097	3.229	12.01	A	0.9597
3097	3.229	0.2938	A	0.9597
3094	3.232	10.62	A	0.9597
3093	3.233	26.15	A	0.9597
3092	3.234	26.32	A	0.9597
3091	3.235	5.502	A	0.9597
3090	3.237	3.716	A	0.9597
3084	3.243	6.482	A	0.9597
3083	3.244	0.3627	A	0.9597
3073	3.254	33.35	A	0.9597
3073	3.254	17.49	A	0.9597
3073	3.254	34.88	A	0.9597
3073	3.255	70.89	A	0.9597
3063	3.265	21.37	A	0.9597
3059	3.269	1.865	A	0.9597
3059	3.269	1.826	A	0.9597
3059	3.269	0.4978	A	0.9597
3059	3.269	1.062	A	0.9597
1616	6.19	0.5848	A	0.9691
1615	6.19	1.579	A	0.9691
1615	6.191	0.1491	A	0.9691
1615	6.193	0.1931	A	0.9691
1606	6.226	18.65	A	0.9691
1605	6.231	0.2245	A	0.9691
1603	6.239	7.304	A	0.9691
1600	6.25	4.722	A	0.9691
1598	6.257	9.05	A	0.9691
1591	6.286	0.6265	A	0.9691
1587	6.302	0.6454	A	0.9691
1585	6.31	3.166	A	0.9691
1584	6.315	0.167	A	0.9691
1579	6.334	1.78	A	0.9691
1565	6.389	0.9774	A	0.9691
1557	6.421	0.248	A	0.9691
1547	6.463	0.6782	A	0.9691
1535	6.513	11.21	A	0.9691
1526	6.552	2.555	A	0.9691
1525	6.558	22.32	A	0.9691
1507	6.634	1.708	A	0.9691
1501	6.663	8.51	A	0.9691
1492	6.701	6.335	A	0.9691
1482	6.747	15.07	A	0.9691
1480	6.756	19.93	A	0.9691
1476	6.774	2.057	A	0.9691
1471	6.799	2.904	A	0.9691
1462	6.838	8.147	A	0.9691
1458	6.86	1.977	A	0.9691
1453	6.881	13.38	A	0.9691
1447	6.913	9.343	A	0.9691
1435	6.97	11.26	A	0.9691
1434	6.974	5.03	A	0.9691
1423	7.029	6.382	A	0.9691
1409	7.096	1.6	A	0.9691
1399	7.149	18.54	A	0.9691
1393	7.179	4.019	A	0.9691
1390	7.193	3.582	A	0.9691
1381	7.243	46.38	A	0.9691
1374	7.281	6.409	A	0.9691
1368	7.312	3.888	A	0.9691
1364	7.329	1.605	A	0.9691
1362	7.341	0.4325	A	0.9691
1357	7.371	12.67	A	0.9691
1350	7.408	4.382	A	0.9691
1345	7.435	10.7	A	0.9691
1340	7.461	1.362	A	0.9691
1336	7.483	2.298	A	0.9691
1333	7.501	0.7445	A	0.9691
1331	7.516	9.847	A	0.9691
1323	7.558	0.8705	A	0.9691
1316	7.601	2.228	A	0.9691
1313	7.615	1.217	A	0.9691
1310	7.635	0.3771	A	0.9691
1302	7.68	1.752	A	0.9691
1297	7.708	4.639	A	0.9691
1289	7.755	1.337	A	0.9691
1281	7.806	1.644	A	0.9691
1276	7.835	0.2618	A	0.9691
1271	7.867	0.3628	A	0.9691
1268	7.886	0.3593	A	0.9691
1265	7.907	1.608	A	0.9691
1256	7.964	2.272	A	0.9691
1253	7.978	2.361	A	0.9691
1248	8.011	1.878	A	0.9691
1236	8.091	0.602	A	0.9691
1229	8.139	3.801	A	0.9691
1222	8.186	3.453	A	0.9691
1212	8.254	2.81	A	0.9691
1202	8.318	0.5665	A	0.9691
1199	8.342	0.7197	A	0.9691
1185	8.438	1.449	A	0.9691
1174	8.516	3.852	A	0.9691
1172	8.531	0.4963	A	0.9691
1170	8.544	3.609	A	0.9691
1167	8.571	0.2813	A	0.9691
1158	8.638	0.4314	A	0.9691
1146	8.725	1.385	A	0.9691
1142	8.754	0.1239	A	0.9691
1136	8.801	1.611	A	0.9691
1134	8.819	0.0297	A	0.9691
1114	8.98	2.443	A	0.9691
1101	9.08	0.2561	A	0.9691
1096	9.123	2.181	A	0.9691
1086	9.206	0.9761	A	0.9691
1083	9.231	1.947	A	0.9794
1074	9.312	10.4	A	0.9794
1069	9.355	0.1326	A	0.9794
1067	9.374	0.4778	A	0.9794
1062	9.416	2.592	A	0.9794
1058	9.449	2.346	A	0.9794
1046	9.564	0.4018	A	0.9794
1045	9.57	2.7	A	0.9794
1008	9.924	0.3755	A	0.9794
1006	9.939	3.489	A	0.9794
989.6	10.1	0.463	A	0.9794
957.8	10.44	0.0098	A	0.9794
957	10.45	0.0007	A	0.9794
955.7	10.46	0.0021	A	0.9794
954.5	10.48	0.0014	A	0.9794
939.1	10.65	0.3838	A	0.9794
934.6	10.7	0.6829	A	0.9794
925.7	10.8	0.4761	A	0.9794
922.7	10.84	0.0111	A	0.9794
919.7	10.87	0.0177	A	0.9794
915.6	10.92	0.3057	A	0.9794
914.5	10.93	3.292	A	0.9794
911.7	10.97	0.0026	A	0.9794
898.1	11.13	0.3115	A	0.9794
892.8	11.2	0.0032	A	0.9794
879.5	11.37	0.8037	A	0.9794
868.9	11.51	0.6019	A	0.9794
863.4	11.58	0.2511	A	0.9794
850.4	11.76	0.2089	A	0.9794
846.6	11.81	0.193	A	0.9794
845.8	11.82	0.2825	A	0.9794
843.4	11.86	0.0906	A	0.9794
836.9	11.95	0.5859	A	0.9794
814	12.29	9.002	A	0.9794
808	12.38	2.048	A	0.9794
806.8	12.39	0.6378	A	0.9794
804.9	12.42	0.6722	A	0.9794
801	12.49	4.898	A	0.9794
796.6	12.55	59.82	A	0.9794
795.2	12.57	47.41	A	0.9794
789.9	12.66	1.483	A	0.9794
785.9	12.72	3.518	A	0.9794
776.6	12.88	1.779	A	0.9794
764.5	13.08	0.2573	A	0.9794
757.1	13.21	19.11	A	0.9794
755.9	13.23	2.707	A	0.9794
752.8	13.28	6.052	A	0.9794
751.1	13.31	62.48	A	0.9794
748.6	13.36	42.58	A	0.9794
746	13.4	2.892	A	0.9794
742.2	13.47	17.42	A	0.9794
733.2	13.64	6.177	A	0.9794
728.3	13.73	1.599	A	0.9794
718.2	13.92	4.177	A	0.9794
715.9	13.97	0.5336	A	0.9794
708.7	14.11	0.2716	A	0.9794
702.6	14.23	1.16	A	0.9794
700.1	14.28	1.334	A	0.9794
690.3	14.49	2.507	A	0.9794
683.7	14.63	1.018	A	0.9794
679	14.73	0.0759	A	0.9794
675.6	14.8	1.626	A	0.9794
673.6	14.84	0.0451	A	0.9794
667.6	14.98	3.113	A	0.9794
662.6	15.09	1.382	A	0.9794
657.8	15.2	0.3285	A	0.9794
650.6	15.37	0.506	A	0.9794
650.1	15.38	10.01	A	0.9794
633.2	15.79	4.47	A	0.9794
627	15.95	0.1619	A	0.9794
624.2	16.02	0.0711	A	0.9794
620.5	16.12	10.76	A	0.9794
615	16.26	2.394	A	0.9794
610.4	16.38	0.0631	A	0.9794
609.7	16.4	0.1248	A	0.9794
606.4	16.49	0.0273	A	0.9794
601.8	16.62	2.157	A	0.9794
589.1	16.97	0.485	A	0.9794
581.4	17.2	0.018	A	0.9794
571.6	17.49	1.133	A	0.9794
568.9	17.58	1.323	A	0.9794
567.9	17.61	2.855	A	0.9794
560.3	17.85	7.862	A	0.9794
549.7	18.19	0.4881	A	0.9794
544	18.38	2.455	A	0.9794
538.8	18.56	0.2695	A	0.9794
532.2	18.79	0.0186	A	0.9794
509.4	19.63	2.756	A	0.9794
507.1	19.72	0.2116	A	0.9794
504.7	19.81	0.4884	A	0.9794
493.7	20.26	0.0591	A	0.9794
490.1	20.4	0.3447	A	0.9794
489.6	20.42	0.941	A	0.9794
469.5	21.3	0.1841	A	0.9794
465.8	21.47	0.7818	A	0.9794
462	21.65	3.885	A	0.9794
457.8	21.84	1.215	A	0.9794
455.3	21.96	2.86	A	0.9794
446.7	22.39	2.453	A	0.9794
441.3	22.66	0.241	A	0.9794
439.4	22.76	0.2028	A	0.9794
417.7	23.94	0.1138	A	0.9794
400.9	24.94	0.732	A	0.9794
398.6	25.09	0.3343	A	0.9794
389.9	25.65	0.6088	A	0.9794
366	27.32	0.6702	A	0.9794
357.8	27.95	0.3638	A	0.9794
345.1	28.98	0.108	A	0.9794
343.5	29.11	0.2577	A	0.9794
317.6	31.48	0.005	A	0.9794
310	32.26	0.0212	A	0.9794
307.6	32.51	0.0151	A	0.9794
303.9	32.91	0.0045	A	0.9794
302	33.11	0.1731	A	0.9794
288.8	34.62	0.0612	A	0.9794
287.1	34.83	0.059	A	0.9794
261.8	38.2	0.0287	A	0.9794
252.3	39.63	0.0249	A	0.9794
239.3	41.78	0.7084	A	0.9794
221	45.26	0.1219	A	0.9794
216.7	46.15	0.2038	A	0.9794
189.3	52.82	0.1182	A	0.9794
182.4	54.81	0.1181	A	0.9794
167.8	59.59	0.1973	A	0.9794
156.1	64.07	0.1643	A	0.9794
155	64.5	0.2107	A	0.9794
142.6	70.12	0.083	A	0.9794
134.2	74.49	0.0121	A	0.9794
123.7	80.81	1.337	A	0.9794
97.37	102.7	0.1505	A	0.9794
96.04	104.1	0.0178	A	0.9794
83.78	119.4	0.003	A	0.9794
73.2	136.6	0.1724	A	0.9794
69.45	144	0.0013	A	0.9794
59.35	168.5	0.0028	A	0.9794
48.74	205.1	0.3695	A	0.9794
46.19	216.5	0.2428	A	0.9794
24.82	402.9	0.0675	A	0.9794
21.58	463.4	0.0535	A	0.9794
7.57	1321	0.0007	A	0.9794
5.639	1773	0	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