NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3089	3.237	23.89	A₁	0.9858
3089	3.238	25.87	B₂	0.9858
3088	3.238	2.11	A₁	0.9858
3088	3.238	23	B₂	0.9858
3084	3.243	2.715	A₁	0.9858
3083	3.244	21.08	B₂	0.9858
3082	3.245	43.03	A₁	0.9858
3082	3.245	14.37	B₂	0.9858
3073	3.254	4.291	A₁	0.9858
3073	3.254	3.603	B₂	0.9858
3073	3.254	1.341	A₁	0.9858
3073	3.254	0.0604	B₂	0.9858
3067	3.261	6.242	A₁	0.9858
3066	3.261	0.1004	A₁	0.9858
3066	3.261	20.53	B₂	0.9858
3066	3.262	5.821	A₁	0.9858
3065	3.262	1.753	B₂	0.9858
3061	3.266	8.799	A₁	0.9858
1622	6.166	5.972	A₁	0.9934
1610	6.212	0.5238	B₂	0.9934
1608	6.218	134.5	A₁	0.9934
1596	6.266	2.521	B₂	0.9934
1591	6.284	83.51	A₁	0.9934
1583	6.317	25.14	B₂	0.9934
1580	6.329	3.752	A₁	0.9934
1576	6.344	14.45	B₂	0.9934
1569	6.375	1.834	A₁	0.9934
1568	6.377	0.8805	B₂	0.9934
1561	6.406	3.785	A₁	0.9934
1558	6.417	0.6163	B₂	0.9934
1539	6.498	149.9	B₂	0.9934
1538	6.503	5.301	A₁	0.9934
1509	6.628	28.49	A₁	0.9934
1494	6.694	2.08	A₁	0.9934
1489	6.717	14.31	B₂	0.9934
1485	6.733	215.8	B₂	0.9934
1482	6.747	0.3117	A₁	0.9934
1471	6.797	39.68	B₂	0.9934
1470	6.803	1.92	A₁	0.9934
1463	6.837	0.5003	A₁	0.9934
1461	6.847	20.63	B₂	0.9934
1452	6.887	3.083	A₁	0.9934
1442	6.933	0.0012	B₂	0.9934
1441	6.938	25.47	A₁	0.9934
1422	7.034	0.01	B₂	0.9934
1421	7.036	0.3623	A₁	0.9934
1414	7.071	20.79	B₂	0.9934
1408	7.1	18.76	B₂	0.9934
1405	7.119	45.8	B₂	0.9934
1404	7.124	10.7	A₁	0.9934
1402	7.134	3.817	A₁	0.9934
1401	7.137	9.853	B₂	0.9934
1396	7.162	36.89	B₂	0.9934
1395	7.17	116.1	B₂	0.9934
1392	7.182	0.2239	A₁	0.9934
1389	7.197	9.961	A₁	0.9934
1386	7.216	78.03	B₂	0.9934
1371	7.292	22.4	A₁	0.9934
1367	7.315	45.22	B₂	0.9934
1362	7.34	20.28	A₁	0.9934
1352	7.395	10.19	B₂	0.9934
1325	7.545	0.8432	B₂	0.9934
1321	7.57	0.0607	A₁	0.9934
1316	7.596	77.93	B₂	0.9934
1307	7.649	6.552	A₁	0.9934
1303	7.678	2.807	B₂	0.9934
1301	7.689	26.38	A₁	0.9934
1288	7.763	18.54	A₁	0.9934
1287	7.771	13.76	B₂	0.9934
1286	7.777	30.99	A₁	0.9934
1280	7.81	17.08	B₂	0.9934
1275	7.84	4.059	A₁	0.9934
1263	7.918	0.5488	B₂	0.9934
1261	7.933	1.956	A₁	0.9934
1223	8.177	11.7	A₁	0.9934
1217	8.215	142.7	B₂	0.9934
1216	8.223	3.587	A₁	0.9934
1210	8.265	673.3	B₂	0.9934
1194	8.375	3.331	B₂	0.9934
1190	8.406	0.0198	A₁	0.9934
1180	8.472	0.2307	A₁	0.9934
1179	8.485	9.253	B₂	0.9934
1177	8.498	0.1986	A₁	0.9934
1168	8.565	108.5	B₂	0.9934
1153	8.67	12.32	A₁	0.9934
1153	8.673	84.44	B₂	0.9934
1143	8.745	0.7968	A₁	0.9934
1143	8.752	54.25	B₂	0.9934
1137	8.793	78.83	B₂	0.9934
1124	8.899	6.146	A₁	1.0145
1116	8.96	56.13	B₂	1.0145
1114	8.979	1.381	B₂	1.0145
1112	8.992	0.0013	A₁	0.9934
1104	9.061	6.516	B₂	1.0145
1047	9.548	0.0006	A₁	1.0145
1038	9.635	33.39	B₂	1.0145
1005	9.946	2.665	A₁	1.0145
998.7	10.01	4.299	A₁	1.0145
994.9	10.05	0.0025	A₁	1.0145
994.3	10.06	6.722	B₂	1.0145
984.8	10.15	115.2	B₂	1.0145
959.3	10.42	0.0124	B₁	1.0145
955.7	10.46	0	A₂	1.0145
951.5	10.51	1.49	B₁	1.0145
949.8	10.53	0	A₂	1.0145
949.6	10.53	0.0537	B₁	1.0145
945.9	10.57	0	A₂	1.0145
893.5	11.19	109.5	B₁	1.0145
885.3	11.3	60.14	B₁	1.0145
881.1	11.35	0	A₂	1.0145
877.4	11.4	1.338	A₁	1.0145
874.5	11.43	23.79	B₁	1.0145
862.1	11.6	0.0004	B₂	1.0145
856.3	11.68	0	A₂	1.0145
851.1	11.75	30.96	B₁	1.0145
834.9	11.98	0.5525	B₂	1.0145
834.8	11.98	4.215	A₁	1.0145
828.4	12.07	11.56	B₂	1.0145
826.9	12.09	0.3346	A₁	1.0145
822.4	12.16	0	A₂	1.0145
822.2	12.16	2.189	B₂	1.0145
820.6	12.19	0.1882	A₁	1.0145
811.5	12.32	1.483	B₁	1.0145
807.1	12.39	0	A₂	1.0145
790.7	12.65	3.355	B₁	1.0145
785	12.74	0	A₂	1.0145
776.6	12.88	27.07	B₁	1.0145
755.5	13.24	13.58	B₂	1.0145
755.2	13.24	1.403	A₁	1.0145
751.6	13.3	1.181	B₂	1.0145
743.5	13.45	0	A₂	1.0145
742.6	13.47	0.1537	B₁	1.0145
736.8	13.57	0.1831	B₁	1.0145
734.5	13.61	0	A₂	1.0145
734.1	13.62	0.6253	B₁	1.0145
730.6	13.69	0	A₂	1.0145
707.9	14.13	1.085	A₁	1.0145
697.8	14.33	13.65	B₁	1.0145
677	14.77	2.404	B₁	1.0145
666	15.02	0	A₂	1.0145
662.3	15.1	1.034	B₁	1.0145
656.3	15.24	0	A₂	1.0145
650.9	15.36	1.582	A₁	1.0145
650.8	15.37	4.937	B₂	1.0145
647.3	15.45	0.2585	A₁	1.0145
646.5	15.47	4.076	B₂	1.0145
623	16.05	1.192	A₁	1.0145
616.6	16.22	0.335	A₁	1.0145
611.9	16.34	25.67	B₂	1.0145
611.6	16.35	0.1329	B₁	1.0145
607.2	16.47	0	A₂	1.0145
597.4	16.74	0.2112	B₁	1.0145
592	16.89	1.324	B₁	1.0145
590.9	16.92	1.028	A₁	1.0145
587	17.04	0	A₂	1.0145
585.6	17.08	28.84	B₂	1.0145
585	17.09	0.4342	B₁	1.0145
581.1	17.21	0	A₂	1.0145
567.4	17.62	0.258	A₁	1.0145
565	17.7	0.8087	B₂	1.0145
558.2	17.92	0	A₂	1.0145
555.6	18	1.733	B₁	1.0145
546.4	18.3	0	A₂	1.0145
537.9	18.59	11.78	B₁	1.0145
533.4	18.75	0.0952	B₂	1.0145
528.8	18.91	0.0024	B₂	1.0145
518.1	19.3	0.9008	B₁	1.0145
515	19.42	0	A₂	1.0145
501.2	19.95	1.614	A₁	1.0145
497	20.12	7.409	B₂	1.0145
489.6	20.42	0.185	B₂	1.0145
488.7	20.46	0.1989	A₁	1.0145
466.2	21.45	1.341	A₁	1.0145
464.5	21.53	1.217	B₂	1.0145
446.5	22.4	0.0432	B₁	1.0145
430	23.26	0.0814	B₁	1.0145
421.6	23.72	0	A₂	1.0145
387.8	25.79	0	A₁	1.0145
382.8	26.12	0.0101	B₁	1.0145
379.3	26.37	0	A₂	1.0145
374.5	26.7	0.2958	A₁	1.0145
372.4	26.86	0.0884	B₁	1.0145
371.4	26.93	19.77	B₂	1.0145
369.7	27.05	0	A₂	1.0145
363.1	27.54	0.0005	B₁	1.0145
341.1	29.32	0.0035	B₂	1.0145
339.7	29.44	0.0048	B₁	1.0145
333	30.03	0	A₂	1.0145
328	30.49	0.0004	A₁	1.0145
293.2	34.1	0	A₂	1.0145
285.4	35.04	0	A₂	1.0145
277.9	35.98	1.032	B₁	1.0145
268.8	37.21	3.591	A₁	1.0145
264.9	37.75	28.63	B₂	1.0145
250.6	39.9	1.007	B₂	1.0145
250.4	39.94	0.5503	A₁	1.0145
237.2	42.16	0.0619	B₁	1.0145
231.2	43.26	0	A₂	1.0145
227.7	43.92	6.285	B₁	1.0145
205.8	48.6	0	A₂	1.0145
204.2	48.97	0.0273	B₁	1.0145
136.4	73.31	0.0194	B₁	1.0145
134.8	74.18	0	A₂	1.0145
131.3	76.15	0	A₂	1.0145
130.1	76.84	0.0019	B₁	1.0145
91.08	109.8	0.0477	B₁	1.0145
67.38	148.4	0	A₂	1.0145
62.13	161	3.006	B₁	1.0145
33.37	299.7	0	A₂	1.0145
32.84	304.5	0.0111	B₁	1.0145

Vibrations

Note(s):

# bp86/6-31G* freq guess=check geom=check int=grid=ultrafine
# iop(99 19=2) Trans=Semidirect scf=(xqc,dsymm,novaracc) iop(5/13=1,5/22=1012 ,5/37=1,1/152=200,1/6=200)

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