NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3150	3.175	3.663	A	0.9597
3147	3.177	5.874	A	0.9597
3141	3.183	4.732	A	0.9597
3137	3.188	9.343	A	0.9597
3133	3.192	4.142	A	0.9597
3129	3.196	18.42	A	0.9597
3128	3.197	2.579	A	0.9597
3125	3.2	29.75	A	0.9597
3116	3.209	0.1772	A	0.9597
3114	3.212	4.426	A	0.9597
3112	3.213	3.199	A	0.9597
3111	3.214	0.8349	A	0.9597
3109	3.217	3.078	A	0.9597
3108	3.217	3.577	A	0.9597
3106	3.219	1.266	A	0.9597
3106	3.219	17.51	A	0.9597
3103	3.223	1.004	A	0.9597
3102	3.224	10.42	A	0.9597
3096	3.23	1.243	A	0.9597
3095	3.231	4.049	A	0.9597
3094	3.232	2.678	A	0.9597
3093	3.233	1.648	A	0.9597
3093	3.233	4.197	A	0.9597
3091	3.235	0.9541	A	0.9597
3085	3.241	0.9111	A	0.9597
3084	3.242	0.3232	A	0.9597
3084	3.242	1.017	A	0.9597
3084	3.243	0.1303	A	0.9597
1605	6.231	21.77	A	0.9691
1602	6.241	28.09	A	0.9691
1602	6.244	119.5	A	0.9691
1600	6.25	232.3	A	0.9691
1590	6.291	102.8	A	0.9691
1579	6.332	369.4	A	0.9691
1575	6.349	130	A	0.9691
1567	6.382	75.3	A	0.9691
1564	6.393	385.1	A	0.9691
1556	6.426	437.1	A	0.9691
1553	6.439	29.07	A	0.9691
1547	6.462	482.5	A	0.9691
1546	6.469	191.8	A	0.9691
1528	6.544	27.63	A	0.9691
1526	6.554	58.93	A	0.9691
1512	6.615	361.8	A	0.9691
1504	6.648	183	A	0.9691
1496	6.686	62.01	A	0.9691
1492	6.703	85.39	A	0.9691
1489	6.714	15.42	A	0.9691
1483	6.743	38.68	A	0.9691
1480	6.757	200.2	A	0.9691
1463	6.837	389.3	A	0.9691
1461	6.846	57.39	A	0.9691
1455	6.874	14.49	A	0.9691
1450	6.899	17.28	A	0.9691
1445	6.92	3.202	A	0.9691
1443	6.932	9.706	A	0.9691
1436	6.965	187.4	A	0.9691
1430	6.993	6.401	A	0.9691
1426	7.015	113.3	A	0.9691
1410	7.094	74.53	A	0.9691
1406	7.113	12.74	A	0.9691
1395	7.166	86.87	A	0.9691
1390	7.195	576.4	A	0.9691
1372	7.287	3.919	A	0.9691
1360	7.352	39.88	A	0.9691
1353	7.393	12.43	A	0.9691
1351	7.402	83.79	A	0.9691
1345	7.436	43.64	A	0.9691
1342	7.454	8.348	A	0.9691
1341	7.46	142.9	A	0.9691
1330	7.517	38.96	A	0.9691
1325	7.545	96.27	A	0.9691
1325	7.549	246.1	A	0.9691
1322	7.567	71	A	0.9691
1317	7.593	5.363	A	0.9691
1309	7.638	53.5	A	0.9691
1306	7.655	176.6	A	0.9691
1302	7.678	624.3	A	0.9691
1292	7.738	21.95	A	0.9691
1290	7.752	110.9	A	0.9691
1282	7.802	24.52	A	0.9691
1271	7.87	231.9	A	0.9691
1260	7.937	268.6	A	0.9691
1254	7.977	136	A	0.9691
1250	8.002	39.68	A	0.9691
1244	8.037	630	A	0.9691
1240	8.066	66.97	A	0.9691
1235	8.097	24.73	A	0.9691
1231	8.127	7.937	A	0.9691
1213	8.247	57.57	A	0.9691
1211	8.259	18.28	A	0.9691
1201	8.325	109.9	A	0.9691
1194	8.378	10.16	A	0.9691
1187	8.428	103.5	A	0.9691
1179	8.48	51.57	A	0.9691
1177	8.498	38.93	A	0.9691
1170	8.545	49.74	A	0.9691
1163	8.599	2.746	A	0.9691
1149	8.705	12.4	A	0.9691
1136	8.805	472.9	A	0.9691
1129	8.855	3.396	A	0.9691
1120	8.926	2.103	A	0.9691
1117	8.956	40.87	A	0.9691
1109	9.015	16.42	A	0.9691
1102	9.078	0.8191	A	0.9691
1097	9.114	142.3	A	0.9691
1079	9.271	11.43	A	0.9794
1074	9.309	51.58	A	0.9794
1068	9.367	13	A	0.9794
1066	9.385	21.86	A	0.9794
1057	9.463	8.623	A	0.9794
1054	9.486	7.233	A	0.9794
1044	9.575	23.97	A	0.9794
1024	9.769	244.3	A	0.9794
997	10.03	31.29	A	0.9794
994.2	10.06	19.78	A	0.9794
992.1	10.08	0.056	A	0.9794
990.4	10.1	0.58	A	0.9794
989.9	10.1	7.919	A	0.9794
989.8	10.1	0.0848	A	0.9794
986.6	10.14	88.42	A	0.9794
985.6	10.15	0.3093	A	0.9794
977.4	10.23	0.083	A	0.9794
971.4	10.29	130.5	A	0.9794
969.6	10.31	1.809	A	0.9794
949.2	10.53	0.1782	A	0.9794
946.9	10.56	0.8664	A	0.9794
944.2	10.59	0.5954	A	0.9794
938.5	10.66	0.2585	A	0.9794
926.9	10.79	0.2056	A	0.9794
908.2	11.01	0.0787	A	0.9794
902.2	11.08	101.5	A	0.9794
894.8	11.18	0.0975	A	0.9794
868.9	11.51	1.124	A	0.9794
865.6	11.55	7.69	A	0.9794
862.9	11.59	22.97	A	0.9794
860.3	11.62	38.23	A	0.9794
858.4	11.65	2.67	A	0.9794
853.8	11.71	2.994	A	0.9794
851.4	11.74	11.58	A	0.9794
847.9	11.79	23.51	A	0.9794
844.1	11.85	6.333	A	0.9794
842.7	11.87	1.501	A	0.9794
824.8	12.12	11.77	A	0.9794
808.2	12.37	0.1395	A	0.9794
804.3	12.43	4.914	A	0.9794
790.2	12.66	21.51	A	0.9794
788.5	12.68	47.9	A	0.9794
769.7	12.99	20.04	A	0.9794
766.8	13.04	4.643	A	0.9794
763	13.11	22.82	A	0.9794
762.3	13.12	63.31	A	0.9794
758.6	13.18	63.65	A	0.9794
755.8	13.23	63.96	A	0.9794
746.3	13.4	27.49	A	0.9794
742.9	13.46	10.58	A	0.9794
738.3	13.55	129.1	A	0.9794
730.1	13.7	2.053	A	0.9794
718.4	13.92	5.532	A	0.9794
713.9	14.01	10.38	A	0.9794
708.5	14.12	1.387	A	0.9794
706.2	14.16	9.446	A	0.9794
703.9	14.21	26.14	A	0.9794
703.5	14.22	25.94	A	0.9794
700.7	14.27	12.1	A	0.9794
692.4	14.44	7.266	A	0.9794
689	14.51	40.47	A	0.9794
679.6	14.72	13.35	A	0.9794
675.5	14.8	23.89	A	0.9794
659.1	15.17	13.38	A	0.9794
654.3	15.28	40.58	A	0.9794
651.5	15.35	45.84	A	0.9794
629.1	15.9	16.04	A	0.9794
624.2	16.02	4.192	A	0.9794
611.8	16.34	2.109	A	0.9794
607.9	16.45	19.7	A	0.9794
606.3	16.49	4.718	A	0.9794
604.7	16.54	64.85	A	0.9794
601	16.64	84.29	A	0.9794
596.6	16.76	26.43	A	0.9794
580.4	17.23	11.33	A	0.9794
576.8	17.34	0.3633	A	0.9794
553.1	18.08	3.051	A	0.9794
545.6	18.33	4.426	A	0.9794
541	18.48	0.4528	A	0.9794
525.8	19.02	0.0635	A	0.9794
515.1	19.41	2	A	0.9794
513.4	19.48	8.186	A	0.9794
512	19.53	0.4017	A	0.9794
503.4	19.87	1.051	A	0.9794
489.6	20.43	12.04	A	0.9794
471.2	21.22	2.035	A	0.9794
464.2	21.54	21.52	A	0.9794
462.9	21.6	1.673	A	0.9794
461.5	21.67	8.168	A	0.9794
454	22.03	0.1169	A	0.9794
447.7	22.34	1	A	0.9794
436.1	22.93	1.308	A	0.9794
431.2	23.19	0.8971	A	0.9794
425.5	23.5	4.893	A	0.9794
420.9	23.76	3.554	A	0.9794
415.3	24.08	0.1721	A	0.9794
412.4	24.25	1.654	A	0.9794
404.7	24.71	2.794	A	0.9794
386.6	25.86	8.509	A	0.9794
383.7	26.06	1.081	A	0.9794
374.3	26.71	55.77	A	0.9794
347.1	28.81	1.061	A	0.9794
335.3	29.82	1.566	A	0.9794
316.8	31.57	6.514	A	0.9794
313.1	31.93	0.4713	A	0.9794
302.2	33.09	7.603	A	0.9794
298.7	33.48	0.2359	A	0.9794
283.6	35.27	0.126	A	0.9794
264.2	37.85	6.961	A	0.9794
262.6	38.08	0.1678	A	0.9794
248.8	40.19	20.61	A	0.9794
231.1	43.28	1.292	A	0.9794
223.1	44.81	0.192	A	0.9794
204.6	48.88	0.3442	A	0.9794
181.9	54.97	1.11	A	0.9794
170.3	58.71	2.278	A	0.9794
157.1	63.64	7.413	A	0.9794
143.9	69.48	3.79	A	0.9794
134.7	74.26	10.62	A	0.9794
125.6	79.61	0.3883	A	0.9794
117.5	85.12	2.244	A	0.9794
108.7	91.96	2.941	A	0.9794
103.5	96.65	0.6539	A	0.9794
93.64	106.8	0.4781	A	0.9794
71.85	139.2	0.042	A	0.9794
65.24	153.3	0.2712	A	0.9794
59.02	169.4	0.5569	A	0.9794
49.81	200.8	0.2344	A	0.9794
44.71	223.7	0.184	A	0.9794
32.62	306.5	0.3556	A	0.9794
24.28	411.9	0.3683	A	0.9794
15.34	652.1	0.2068	A	0.9794
9.286	1077	0.0572	A	0.9794
5.512	1814	0.0485	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