NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3103	3.223	33.09	A	0.9597
3102	3.224	142.7	B	0.9597
3100	3.225	144.4	A	0.9597
3100	3.226	6.096	B	0.9597
3095	3.231	2.811	A	0.9597
3095	3.231	42.87	A	0.9597
3094	3.232	5.652	B	0.9597
3081	3.246	7.198	A	0.9597
3081	3.246	0.6506	B	0.9597
3079	3.248	0.4724	B	0.9597
3079	3.248	2.043	A	0.9597
3074	3.253	1.14	B	0.9597
3067	3.26	3.031	A	0.9597
3066	3.261	0.3622	B	0.9597
3054	3.274	72.48	A	0.9597
3044	3.285	61.96	A	0.9597
3042	3.287	64.23	B	0.9597
3038	3.292	18.79	B	0.9597
3036	3.294	0.4194	A	0.9597
3035	3.295	200.8	B	0.9597
1606	6.226	1.032	B	0.9691
1595	6.268	0.9033	A	0.9691
1589	6.292	0.3834	B	0.9691
1585	6.308	6.659	A	0.9691
1583	6.318	0.5507	B	0.9691
1582	6.32	50.01	A	0.9691
1574	6.352	0.7882	B	0.9691
1573	6.355	173.8	A	0.9691
1565	6.389	53.13	A	0.9691
1544	6.475	560.1	B	0.9691
1536	6.51	11.25	A	0.9691
1533	6.524	954.7	B	0.9691
1528	6.545	142.7	B	0.9691
1527	6.547	41.57	A	0.9691
1510	6.622	17.67	A	0.9691
1498	6.674	38.68	B	0.9691
1491	6.709	0.373	B	0.9691
1481	6.753	5.998	A	0.9691
1474	6.785	14.42	B	0.9691
1473	6.787	38.89	A	0.9691
1455	6.874	121.3	B	0.9691
1451	6.89	37.97	A	0.9691
1438	6.955	1.172	B	0.9691
1435	6.971	10.97	A	0.9691
1422	7.033	0.2857	B	0.9691
1414	7.071	0.0002	A	0.9691
1396	7.163	4.928	B	0.9691
1392	7.184	42.79	A	0.9691
1389	7.198	0.1416	B	0.9691
1374	7.277	0.0022	A	0.9691
1373	7.282	45.75	B	0.9691
1365	7.324	20.1	A	0.9691
1360	7.354	24.92	A	0.9691
1350	7.408	5.548	B	0.9691
1348	7.42	119.7	A	0.9691
1335	7.49	24.96	A	0.9691
1332	7.507	8.076	B	0.9691
1326	7.543	29.94	B	0.9691
1321	7.569	19.29	B	0.9691
1321	7.572	32.25	A	0.9691
1316	7.6	2.346	A	0.9691
1302	7.683	461.3	A	0.9691
1300	7.69	111	B	0.9691
1298	7.703	64.15	A	0.9691
1277	7.828	586.6	A	0.9691
1271	7.87	401.4	B	0.9691
1267	7.891	31.42	A	0.9691
1247	8.019	2.77	B	0.9691
1243	8.043	1.025	A	0.9691
1236	8.091	917.2	B	0.9691
1228	8.143	17.93	A	0.9691
1226	8.157	99	A	0.9691
1220	8.198	61.06	A	0.9691
1215	8.231	57.86	B	0.9691
1202	8.321	469.3	B	0.9691
1195	8.369	13.01	A	0.9691
1182	8.459	44.89	B	0.9691
1167	8.567	2.158	B	0.9691
1165	8.582	26.13	A	0.9691
1156	8.649	0.2576	A	0.9691
1153	8.672	16.97	B	0.9691
1143	8.749	33.53	B	0.9691
1138	8.786	19.86	A	0.9691
1126	8.878	41.09	B	0.9691
1112	8.996	5.401	A	0.9691
1097	9.114	0.1087	A	0.9691
1093	9.149	78.33	B	0.9691
1087	9.195	145.7	B	0.9691
1087	9.198	16.01	A	0.9691
1078	9.281	89.2	B	0.9794
1069	9.35	0.1687	A	0.9794
1057	9.463	117.2	B	0.9794
1050	9.521	42.02	A	0.9794
998.4	10.02	17.98	B	0.9794
991.1	10.09	27.11	A	0.9794
984.4	10.16	0.8527	B	0.9794
940.4	10.63	0.5874	A	0.9794
927.9	10.78	0	A	0.9794
913.9	10.94	0.4457	B	0.9794
912.1	10.96	0.0011	A	0.9794
905.2	11.05	2.355	B	0.9794
904.7	11.05	0.474	B	0.9794
898.4	11.13	0.6169	A	0.9794
897.4	11.14	0.691	B	0.9794
878.6	11.38	1.954	A	0.9794
870.4	11.49	0.1055	A	0.9794
860.9	11.62	2.425	B	0.9794
853.1	11.72	2.006	B	0.9794
851.5	11.74	4.432	A	0.9794
842.3	11.87	0.6065	A	0.9794
831.8	12.02	5.765	B	0.9794
827.1	12.09	6.673	A	0.9794
826.2	12.1	0.2794	A	0.9794
817.1	12.24	151	B	0.9794
799.1	12.51	0.2538	A	0.9794
788.2	12.69	4.02	B	0.9794
787.9	12.69	0.5455	A	0.9794
782.6	12.78	7.843	B	0.9794
776.3	12.88	0.0244	A	0.9794
773.1	12.94	13.14	B	0.9794
768.3	13.02	0.5221	A	0.9794
762.1	13.12	1.672	B	0.9794
761	13.14	7.221	B	0.9794
753.7	13.27	147.5	B	0.9794
741.1	13.49	49.78	B	0.9794
740.2	13.51	0.7654	A	0.9794
732.4	13.65	0.0355	A	0.9794
722.4	13.84	7.015	B	0.9794
719.3	13.9	0.9515	A	0.9794
712.7	14.03	9.017	B	0.9794
704.5	14.19	12.86	B	0.9794
703.5	14.22	3.082	A	0.9794
701.7	14.25	1.629	A	0.9794
697.3	14.34	1.461	A	0.9794
687.5	14.55	40.96	B	0.9794
663.8	15.06	0.0194	A	0.9794
657.1	15.22	35.98	B	0.9794
651.7	15.34	0.9085	A	0.9794
641.8	15.58	2.042	B	0.9794
638.1	15.67	0.0066	A	0.9794
632.3	15.82	0.9311	A	0.9794
629.7	15.88	5.389	B	0.9794
617.7	16.19	0.361	B	0.9794
613.1	16.31	0.0254	A	0.9794
608	16.45	0.0905	A	0.9794
607.2	16.47	0.4237	B	0.9794
604.8	16.53	11.15	B	0.9794
593.5	16.85	6.149	A	0.9794
591.1	16.92	1	B	0.9794
579.2	17.27	0.4011	A	0.9794
560.4	17.85	16.26	B	0.9794
551.3	18.14	0.9057	A	0.9794
546.9	18.29	0.0475	A	0.9794
543.8	18.39	0.793	B	0.9794
540.3	18.51	0.0392	A	0.9794
535.9	18.66	2.582	B	0.9794
535.3	18.68	0.2357	A	0.9794
526.2	19	5.469	B	0.9794
509.5	19.63	1.089	B	0.9794
498.5	20.06	0.0968	A	0.9794
481.4	20.77	0.8742	B	0.9794
479.8	20.84	3.686	A	0.9794
471.2	21.22	0.9653	B	0.9794
469.9	21.28	1.032	B	0.9794
466.9	21.42	0.0083	A	0.9794
449.2	22.26	2.115	B	0.9794
439.9	22.73	6	A	0.9794
400.6	24.96	9.776	B	0.9794
387.6	25.8	0.9837	A	0.9794
382.9	26.12	0.01	A	0.9794
381.4	26.22	0.1777	B	0.9794
358.5	27.89	0.0795	A	0.9794
347.1	28.81	0.0862	A	0.9794
337.5	29.63	0.7951	B	0.9794
326.7	30.61	0.7061	B	0.9794
314.8	31.77	1.852	A	0.9794
297.2	33.65	0.7198	B	0.9794
296	33.78	0.117	A	0.9794
283.7	35.25	0.7101	B	0.9794
282.4	35.41	2.552	A	0.9794
269.3	37.13	7.189	A	0.9794
264.8	37.76	1.239	B	0.9794
254.5	39.29	1.347	B	0.9794
233.8	42.77	2.775	A	0.9794
202.8	49.31	0.2381	B	0.9794
196.7	50.85	0.0026	A	0.9794
167.6	59.68	0.1801	B	0.9794
139.1	71.87	0.0098	A	0.9794
137.3	72.85	0.1654	B	0.9794
116.9	85.53	0.0184	B	0.9794
111.6	89.57	0.1835	A	0.9794
103.1	96.95	0.0187	B	0.9794
80.72	123.9	0.7172	B	0.9794
70.79	141.3	0.0009	A	0.9794
29.12	343.4	0.0213	A	0.9794
21.85	457.6	0.0046	B	0.9794
19.96	500.9	0.0067	A	0.9794
9.68	1033	0.0114	B	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