NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3100	3.225	2.002	A	0.9595
3084	3.243	38.08	A	0.9595
3084	3.243	95.28	A	0.9595
3083	3.243	32.77	A	0.9595
3083	3.243	16.79	A	0.9595
3083	3.244	12.51	A	0.9595
3067	3.261	2.983	A	0.9595
3066	3.261	4.721	A	0.9595
3066	3.261	16.22	A	0.9595
3066	3.262	14.4	A	0.9595
3065	3.263	1.895	A	0.9595
3065	3.263	9.225	A	0.9595
3064	3.264	10.94	A	0.9595
3063	3.264	11.01	A	0.9595
3063	3.265	3.182	A	0.9595
3062	3.265	3.183	A	0.9595
3062	3.266	6.423	A	0.9595
3036	3.293	27.79	A	0.9595
3017	3.315	19.94	A	0.9595
2997	3.337	14.65	A	0.9595
2954	3.386	12.16	A	0.9595
2906	3.441	30.15	A	0.9595
1626	6.15	309.9	A	0.9523
1594	6.273	0.2707	A	0.9523
1590	6.288	6.955	A	0.9523
1584	6.314	13.48	A	0.9523
1574	6.352	20.81	A	0.9523
1572	6.362	175.7	A	0.9523
1562	6.401	945.1	A	0.9523
1558	6.417	63.36	A	0.9523
1555	6.431	3.825	A	0.9523
1548	6.461	23.23	A	0.9523
1543	6.483	64.4	A	0.9523
1535	6.515	3.749	A	0.9523
1531	6.533	0.8121	A	0.9523
1528	6.547	233	A	0.9523
1495	6.689	3.692	A	0.9523
1488	6.719	5.168	A	0.9523
1487	6.725	51.6	A	0.9523
1483	6.743	257	A	0.9523
1474	6.784	166.2	A	0.9523
1468	6.814	13.81	A	0.9523
1464	6.829	34.54	A	0.9523
1455	6.871	11.05	A	0.9523
1453	6.882	17.19	A	0.9523
1451	6.894	1.368	A	0.9523
1448	6.906	12.57	A	0.9523
1442	6.936	0.5448	A	0.9523
1434	6.974	47.32	A	0.9523
1431	6.986	51.04	A	0.9523
1428	7.003	1.067	A	0.9523
1423	7.028	7.768	A	0.9523
1416	7.06	16.13	A	0.9523
1411	7.09	38.98	A	0.9523
1405	7.116	1.091	A	0.9523
1401	7.137	2.511	A	0.9523
1394	7.174	0.4611	A	0.9523
1390	7.195	3.558	A	0.9523
1386	7.213	2.814	A	0.9523
1385	7.223	5.55	A	0.9523
1382	7.236	3.576	A	0.9523
1378	7.256	1.623	A	0.9523
1377	7.263	16.75	A	0.9523
1374	7.278	2.92	A	0.9523
1372	7.29	5.31	A	0.9523
1367	7.314	19.98	A	0.9523
1362	7.341	13.69	A	0.9523
1357	7.371	78.61	A	0.9523
1347	7.422	40.46	A	0.9523
1345	7.434	45.47	A	0.9523
1341	7.458	227.2	A	0.9523
1326	7.54	22.92	A	0.9523
1320	7.573	13.53	A	0.9523
1310	7.632	25.57	A	0.9523
1307	7.649	76.65	A	0.9523
1304	7.666	342.4	A	0.9523
1300	7.694	13.38	A	0.9523
1290	7.754	48.78	A	0.9523
1278	7.823	2.564	A	0.9523
1276	7.836	25.34	A	0.9523
1273	7.856	10.21	A	0.9523
1270	7.874	11.98	A	0.9523
1267	7.891	13.28	A	0.9523
1253	7.978	190.1	A	0.9523
1250	8.001	111.5	A	0.9523
1241	8.056	36.2	A	0.9523
1232	8.115	7.722	A	0.9523
1217	8.215	17.29	A	0.9523
1206	8.291	11	A	0.9523
1197	8.352	111.4	A	0.9523
1192	8.386	14.52	A	0.9523
1186	8.429	4.648	A	0.9523
1184	8.449	140.4	A	0.9523
1174	8.517	3.031	A	0.9523
1163	8.597	21.95	A	0.9523
1161	8.615	11.33	A	0.9523
1149	8.707	2.354	A	0.9523
1132	8.831	4.741	A	0.9523
1119	8.939	4.588	A	0.9523
1111	8.998	6.54	A	0.9523
1103	9.065	3.939	A	0.9523
1094	9.141	3.792	A	0.9523
1088	9.195	9.929	A	0.9523
1061	9.425	13.13	A	0.9563
1059	9.447	4.502	A	0.9563
1024	9.769	2.871	A	0.9563
1012	9.882	2.397	A	0.9563
992.3	10.08	124.8	A	0.9563
991.8	10.08	18.4	A	0.9563
986.9	10.13	0.7956	A	0.9563
986.1	10.14	0.2494	A	0.9563
983.3	10.17	5.264	A	0.9563
982.4	10.18	4.654	A	0.9563
981.9	10.18	43.95	A	0.9563
981.1	10.19	28.61	A	0.9563
979.9	10.2	13.7	A	0.9563
978.9	10.22	115.7	A	0.9563
971.8	10.29	0.6967	A	0.9563
953.8	10.48	8.004	A	0.9563
929.1	10.76	83.64	A	0.9563
926.8	10.79	3.354	A	0.9563
918.1	10.89	58.63	A	0.9563
914.7	10.93	84.4	A	0.9563
908.1	11.01	1.703	A	0.9563
901.3	11.09	8.935	A	0.9563
895.8	11.16	0.226	A	0.9563
881.5	11.34	0.845	A	0.9563
873.5	11.45	2.308	A	0.9563
859.6	11.63	0.1795	A	0.9563
838.8	11.92	4.073	A	0.9563
837.4	11.94	5.041	A	0.9563
827.9	12.08	6.985	A	0.9563
824.4	12.13	1.997	A	0.9563
820.2	12.19	2.455	A	0.9563
817.6	12.23	1.221	A	0.9563
813.9	12.29	13.76	A	0.9563
809.3	12.36	0.0962	A	0.9563
807.2	12.39	0.426	A	0.9563
794.7	12.58	0.7104	A	0.9563
790.1	12.66	43.79	A	0.9563
785.6	12.73	4.016	A	0.9563
775.9	12.89	0.1895	A	0.9563
769.6	12.99	0.197	A	0.9563
768.2	13.02	0.446	A	0.9563
764.2	13.09	0.2953	A	0.9563
762.9	13.11	0.3872	A	0.9563
753.2	13.28	0.0347	A	0.9563
750.1	13.33	0.0936	A	0.9563
740.8	13.5	1.84	A	0.9563
732	13.66	1.241	A	0.9563
721.6	13.86	1.659	A	0.9563
719.3	13.9	13.64	A	0.9563
712.5	14.04	2.487	A	0.9563
700.4	14.28	0.5815	A	0.9563
698.2	14.32	0.3192	A	0.9563
695.3	14.38	1.026	A	0.9563
691.7	14.46	0.5214	A	0.9563
672.7	14.86	0.665	A	0.9563
652.9	15.32	0.012	A	0.9563
650.4	15.37	0.344	A	0.9563
648.6	15.42	0.1596	A	0.9563
642.5	15.56	1.007	A	0.9563
630.3	15.87	0.0645	A	0.9563
624	16.03	0.3844	A	0.9563
619.4	16.15	0.4142	A	0.9563
614.7	16.27	2.274	A	0.9563
611.7	16.35	0.6332	A	0.9563
611.4	16.35	0.095	A	0.9563
609.6	16.4	0.9619	A	0.9563
605	16.53	0.8275	A	0.9563
592.6	16.88	0.3787	A	0.9563
589.6	16.96	1.599	A	0.9563
576.8	17.34	1.264	A	0.9563
565.7	17.68	0.4562	A	0.9563
562.9	17.77	4.076	A	0.9563
560.7	17.84	16.81	A	0.9563
559.4	17.88	4.66	A	0.9563
557.2	17.95	4.411	A	0.9563
543	18.41	2.706	A	0.9563
535.6	18.67	1.948	A	0.9563
533.7	18.74	0.8359	A	0.9563
532.8	18.77	0.2787	A	0.9563
525.4	19.03	1.012	A	0.9563
504.2	19.83	2.58	A	0.9563
495.4	20.18	0.1778	A	0.9563
488.4	20.48	1.725	A	0.9563
485.4	20.6	2.089	A	0.9563
469	21.32	0.8562	A	0.9563
463.1	21.59	0.108	A	0.9563
450.8	22.18	0.0468	A	0.9563
440.6	22.69	0.4254	A	0.9563
418.1	23.92	3.353	A	0.9563
398.1	25.12	1.073	A	0.9563
389.5	25.68	0.4584	A	0.9563
386.7	25.86	0.7779	A	0.9563
382	26.18	0.7437	A	0.9563
380.6	26.28	0.25	A	0.9563
370	27.03	0.6145	A	0.9563
367.2	27.23	0.4937	A	0.9563
363	27.55	0.4649	A	0.9563
358.2	27.92	0.5932	A	0.9563
343.8	29.09	0.7161	A	0.9563
327.4	30.54	0.6573	A	0.9563
319.8	31.27	0.7289	A	0.9563
313.2	31.93	2.588	A	0.9563
290.3	34.45	0.9977	A	0.9563
288.3	34.69	0.3632	A	0.9563
286.9	34.86	1.059	A	0.9563
272.5	36.7	1.608	A	0.9563
261.6	38.22	2.656	A	0.9563
247.2	40.46	5.81	A	0.9563
234.1	42.72	1.614	A	0.9563
229.9	43.5	1.083	A	0.9563
227	44.06	0.6505	A	0.9563
223.2	44.81	1.081	A	0.9563
221.4	45.17	1.706	A	0.9563
215.2	46.46	4.922	A	0.9563
205.6	48.64	0.4339	A	0.9563
197.2	50.72	2.482	A	0.9563
150.8	66.31	0.5186	A	0.9563
143.1	69.87	0.0485	A	0.9563
131	76.31	0.647	A	0.9563
126.6	79.01	0.0585	A	0.9563
113.2	88.33	0.5652	A	0.9563
103.8	96.34	0.0957	A	0.9563
82.69	120.9	0.1723	A	0.9563
73.45	136.1	0.1649	A	0.9563
58.43	171.1	2.211	A	0.9563
46.38	215.6	1.671	A	0.9563
39.12	255.7	0.0175	A	0.9563
25.97	385	0.4955	A	0.9563

Vibrations

Note(s):

#becke3lyp/4-31G geom=check guess=check scf=(xqc,dsymm,novaracc) freq

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