NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3161	3.164	3.487	A	0.9597
3155	3.17	3.835	A	0.9597
3143	3.182	9.136	A	0.9597
3136	3.189	2.533	A	0.9597
3134	3.191	13.16	A	0.9597
3127	3.198	6.648	A	0.9597
3119	3.206	1.679	A	0.9597
3115	3.21	4.687	A	0.9597
3113	3.212	3.119	A	0.9597
3113	3.213	2.108	A	0.9597
3108	3.217	1.724	A	0.9597
3108	3.217	0.4186	A	0.9597
3108	3.218	3.752	A	0.9597
3104	3.221	11.61	A	0.9597
3099	3.227	0.6173	A	0.9597
3098	3.228	0.8068	A	0.9597
3095	3.231	0.9218	A	0.9597
3095	3.231	1.936	A	0.9597
3092	3.234	1.706	A	0.9597
3087	3.239	0.0548	A	0.9597
3087	3.239	0.03	A	0.9597
3085	3.241	0.1225	A	0.9597
1613	6.2	47.04	A	0.9691
1606	6.228	26.92	A	0.9691
1604	6.235	84.79	A	0.9691
1601	6.245	172.2	A	0.9691
1592	6.279	505	A	0.9691
1582	6.323	541.2	A	0.9691
1573	6.357	260.3	A	0.9691
1568	6.378	179.6	A	0.9691
1560	6.412	38.38	A	0.9691
1554	6.437	257.9	A	0.9691
1549	6.457	146.2	A	0.9691
1533	6.523	1.856	A	0.9691
1528	6.543	12.63	A	0.9691
1522	6.572	50.09	A	0.9691
1511	6.617	13.72	A	0.9691
1505	6.644	28.53	A	0.9691
1502	6.659	7.236	A	0.9691
1485	6.736	14.19	A	0.9691
1480	6.758	9.935	A	0.9691
1469	6.807	83.22	A	0.9691
1463	6.833	28.25	A	0.9691
1462	6.839	48.57	A	0.9691
1453	6.883	384.7	A	0.9691
1447	6.911	27.96	A	0.9691
1442	6.936	14.27	A	0.9691
1436	6.964	22.68	A	0.9691
1428	7.003	3.654	A	0.9691
1417	7.057	49.28	A	0.9691
1413	7.079	57.53	A	0.9691
1395	7.166	28.43	A	0.9691
1384	7.223	28.99	A	0.9691
1378	7.257	185.2	A	0.9691
1376	7.267	50.73	A	0.9691
1375	7.272	53.9	A	0.9691
1367	7.315	297.1	A	0.9691
1356	7.374	196	A	0.9691
1354	7.387	88.67	A	0.9691
1342	7.451	260.2	A	0.9691
1340	7.465	42.88	A	0.9691
1336	7.484	276.7	A	0.9691
1330	7.521	10.42	A	0.9691
1322	7.567	101.6	A	0.9691
1317	7.59	74.63	A	0.9691
1311	7.629	305.5	A	0.9691
1304	7.666	10.04	A	0.9691
1291	7.744	180.2	A	0.9691
1276	7.838	91.41	A	0.9691
1274	7.849	343.8	A	0.9691
1262	7.922	291.3	A	0.9691
1257	7.952	82.55	A	0.9691
1251	7.993	16.16	A	0.9691
1250	8	190.2	A	0.9691
1232	8.119	91.76	A	0.9691
1222	8.186	65.29	A	0.9691
1213	8.243	166.9	A	0.9691
1199	8.342	213.7	A	0.9691
1190	8.404	57.98	A	0.9691
1187	8.426	78.89	A	0.9691
1183	8.451	17.43	A	0.9691
1181	8.47	8.492	A	0.9691
1174	8.518	65.42	A	0.9691
1165	8.581	158.6	A	0.9691
1139	8.776	29.21	A	0.9691
1134	8.819	20.3	A	0.9691
1119	8.936	2.947	A	0.9691
1114	8.975	19.34	A	0.9691
1105	9.046	9.725	A	0.9691
1084	9.226	14.16	A	0.9691
1079	9.272	12.15	A	0.9794
1077	9.285	52.44	A	0.9691
1063	9.404	21.22	A	0.9794
1061	9.429	56.94	A	0.9794
1055	9.478	14.91	A	0.9794
1048	9.544	56.98	A	0.9794
1025	9.757	110.7	A	0.9794
998.6	10.01	0.16	A	0.9794
996.6	10.03	0.1973	A	0.9794
995	10.05	0.5588	A	0.9794
994.1	10.06	6.276	A	0.9794
992.1	10.08	41.24	A	0.9794
986.9	10.13	3.036	A	0.9794
983.3	10.17	0.0974	A	0.9794
979.6	10.21	0.0489	A	0.9794
960.1	10.42	0.3162	A	0.9794
947.8	10.55	0.0598	A	0.9794
945.7	10.57	0.8493	A	0.9794
941.8	10.62	0.0679	A	0.9794
913.6	10.95	0.1655	A	0.9794
909.5	11	0.6681	A	0.9794
906.5	11.03	46.15	A	0.9794
901.6	11.09	17.93	A	0.9794
882.1	11.34	6.741	A	0.9794
876.8	11.41	11.9	A	0.9794
860.5	11.62	1.091	A	0.9794
853.5	11.72	0.0708	A	0.9794
852	11.74	0.9584	A	0.9794
839.5	11.91	26.91	A	0.9794
836.2	11.96	17.26	A	0.9794
823.5	12.14	36.52	A	0.9794
812.7	12.3	9.457	A	0.9794
804.3	12.43	14.87	A	0.9794
796.1	12.56	29.52	A	0.9794
790.2	12.66	58.36	A	0.9794
770.4	12.98	52.07	A	0.9794
763.7	13.09	40.71	A	0.9794
761.5	13.13	57.44	A	0.9794
760.1	13.16	29.84	A	0.9794
757.3	13.2	53.26	A	0.9794
746.3	13.4	15.15	A	0.9794
739.1	13.53	13.52	A	0.9794
736.4	13.58	20.11	A	0.9794
732	13.66	0.5604	A	0.9794
713.8	14.01	3.45	A	0.9794
706.5	14.15	0.3204	A	0.9794
704.5	14.19	0.919	A	0.9794
698.9	14.31	41.09	A	0.9794
684.7	14.6	38.89	A	0.9794
678.9	14.73	0.0411	A	0.9794
666.7	15	0.3284	A	0.9794
660.1	15.15	16.49	A	0.9794
655.6	15.25	1.663	A	0.9794
653.4	15.31	51.25	A	0.9794
640.1	15.62	5.795	A	0.9794
632.8	15.8	47.05	A	0.9794
622.6	16.06	7.549	A	0.9794
615.7	16.24	1.504	A	0.9794
614.8	16.27	2.638	A	0.9794
605.7	16.51	7.972	A	0.9794
599.7	16.67	2.852	A	0.9794
598.6	16.7	0.7776	A	0.9794
588.7	16.99	1.9	A	0.9794
581.8	17.19	9.979	A	0.9794
566.7	17.65	0.833	A	0.9794
554.7	18.03	1.406	A	0.9794
545.4	18.33	15.45	A	0.9794
542.1	18.45	1.771	A	0.9794
542	18.45	6.611	A	0.9794
523.7	19.1	1.287	A	0.9794
517.3	19.33	8.939	A	0.9794
516	19.38	1.005	A	0.9794
509.1	19.64	2.469	A	0.9794
495.8	20.17	1.685	A	0.9794
469.6	21.29	15.44	A	0.9794
467.2	21.4	0.2873	A	0.9794
464.1	21.55	3.315	A	0.9794
459.2	21.78	0.9625	A	0.9794
442.8	22.58	1.291	A	0.9794
441	22.67	1.759	A	0.9794
431.7	23.16	0.3952	A	0.9794
427.3	23.4	7.271	A	0.9794
425.3	23.51	0.6393	A	0.9794
407.3	24.55	4.965	A	0.9794
380.7	26.27	0.4777	A	0.9794
366.4	27.29	1.062	A	0.9794
359.9	27.79	0.1176	A	0.9794
338.7	29.53	0.6778	A	0.9794
323.9	30.88	0.4783	A	0.9794
315.9	31.66	0.9552	A	0.9794
304.2	32.87	2.874	A	0.9794
291.3	34.33	0.161	A	0.9794
283.8	35.23	0.0574	A	0.9794
276.7	36.15	0.5621	A	0.9794
265.3	37.69	0.4025	A	0.9794
247.2	40.45	0.2466	A	0.9794
223.8	44.67	8.023	A	0.9794
216.6	46.17	5.699	A	0.9794
209.9	47.64	23.08	A	0.9794
173.4	57.68	0.1454	A	0.9794
162.7	61.47	0.4219	A	0.9794
156.7	63.8	2.87	A	0.9794
137.9	72.49	0.8933	A	0.9794
129.3	77.33	0.4403	A	0.9794
126.5	79.08	1.114	A	0.9794
115.3	86.74	0.1226	A	0.9794
86.42	115.7	0.4063	A	0.9794
74.82	133.6	2.568	A	0.9794
63.55	157.4	0.0022	A	0.9794
54.42	183.8	0.0567	A	0.9794
44.04	227.1	1.264	A	0.9794
29.2	342.4	0.2501	A	0.9794
12.93	773.6	0.0314	A	0.9794
10.66	938	0.0057	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