NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	12.93	A	0.9597
3115	3.21	56.51	A	0.9597
3113	3.212	69.89	A	0.9597
3110	3.215	25.54	A	0.9597
3110	3.216	18.68	A	0.9597
3105	3.221	8.752	A	0.9597
3104	3.222	6.814	A	0.9597
3099	3.227	8.735	A	0.9597
3094	3.232	6.978	A	0.9597
3093	3.233	10.3	A	0.9597
3091	3.235	8.884	A	0.9597
3089	3.237	2.851	A	0.9597
3087	3.24	6.1	A	0.9597
3083	3.244	0.137	A	0.9597
3081	3.246	1.239	A	0.9597
3073	3.254	13.85	A	0.9597
3073	3.254	54.61	A	0.9597
3072	3.255	57.39	A	0.9597
3063	3.265	19.36	A	0.9597
3059	3.269	2.234	A	0.9597
3059	3.269	2.334	A	0.9597
3059	3.269	0.2478	A	0.9597
1616	6.189	0.962	A	0.9691
1615	6.19	0.0583	A	0.9691
1615	6.192	0.9535	A	0.9691
1611	6.208	0.2415	A	0.9691
1606	6.227	5.689	A	0.9691
1604	6.233	7.576	A	0.9691
1599	6.255	2.52	A	0.9691
1591	6.286	7.742	A	0.9691
1589	6.294	0.8794	A	0.9691
1585	6.308	2.776	A	0.9691
1585	6.311	1.803	A	0.9691
1564	6.393	0.4787	A	0.9691
1553	6.44	0.275	A	0.9691
1552	6.444	0.3553	A	0.9691
1539	6.498	2.171	A	0.9691
1532	6.527	4.348	A	0.9691
1508	6.629	1.677	A	0.9691
1496	6.685	1.692	A	0.9691
1488	6.722	4.17	A	0.9691
1482	6.748	18.36	A	0.9691
1473	6.788	19.55	A	0.9691
1471	6.797	0.4324	A	0.9691
1468	6.813	17.54	A	0.9691
1448	6.904	30.52	A	0.9691
1444	6.923	3.073	A	0.9691
1442	6.936	3.017	A	0.9691
1430	6.992	6.144	A	0.9691
1409	7.095	15.81	A	0.9691
1398	7.155	6.036	A	0.9691
1385	7.22	29.3	A	0.9691
1381	7.239	0.0439	A	0.9691
1376	7.268	0.5813	A	0.9691
1369	7.306	0.561	A	0.9691
1361	7.346	6.42	A	0.9691
1351	7.399	6.3	A	0.9691
1350	7.409	1.229	A	0.9691
1342	7.45	1.93	A	0.9691
1337	7.478	0.3109	A	0.9691
1333	7.503	0.1608	A	0.9691
1330	7.517	3.119	A	0.9691
1325	7.547	9.861	A	0.9691
1317	7.594	2.332	A	0.9691
1310	7.634	1.068	A	0.9691
1308	7.648	1.311	A	0.9691
1292	7.739	2.808	A	0.9691
1281	7.809	2.636	A	0.9691
1278	7.826	0.1407	A	0.9691
1269	7.878	7.617	A	0.9691
1266	7.9	3.457	A	0.9691
1258	7.948	4.921	A	0.9691
1250	8.002	0.3742	A	0.9691
1248	8.016	0.3445	A	0.9691
1243	8.045	1.861	A	0.9691
1237	8.085	2.907	A	0.9691
1216	8.22	0.225	A	0.9691
1205	8.298	0.5106	A	0.9691
1198	8.346	0.9551	A	0.9691
1190	8.405	0.7551	A	0.9691
1174	8.52	2.15	A	0.9691
1170	8.549	0.4557	A	0.9691
1168	8.562	2.823	A	0.9691
1158	8.637	0.9774	A	0.9691
1149	8.702	0.2262	A	0.9691
1137	8.793	0.034	A	0.9691
1129	8.855	0.1026	A	0.9691
1127	8.873	2.073	A	0.9691
1112	8.993	2.58	A	0.9691
1095	9.132	0.6228	A	0.9691
1080	9.255	1.081	A	0.9691
1077	9.289	1.624	A	0.9794
1069	9.358	4.85	A	0.9794
1064	9.396	1.332	A	0.9794
1061	9.429	1.941	A	0.9794
1050	9.521	4.56	A	0.9794
1044	9.576	0.0138	A	0.9794
1005	9.947	0.1993	A	0.9794
1005	9.948	1.504	A	0.9794
990	10.1	0.5835	A	0.9794
957.9	10.44	0.0036	A	0.9794
957.6	10.44	0.0033	A	0.9794
955.8	10.46	0.0032	A	0.9794
939	10.65	0.4057	A	0.9794
926.9	10.79	0.0658	A	0.9794
923.8	10.83	0.6191	A	0.9794
921.2	10.86	0.1481	A	0.9794
916.6	10.91	0.4228	A	0.9794
907.1	11.02	1.258	A	0.9794
897.4	11.14	0.2391	A	0.9794
895.6	11.17	0.0135	A	0.9794
890.1	11.23	1.55	A	0.9794
884.7	11.3	0.0171	A	0.9794
868.9	11.51	0.6532	A	0.9794
849.1	11.78	1.258	A	0.9794
846.8	11.81	0.1	A	0.9794
845.4	11.83	0.1903	A	0.9794
844.8	11.84	0.0029	A	0.9794
814.4	12.28	6.424	A	0.9794
808	12.38	0.6153	A	0.9794
806.8	12.39	0.2155	A	0.9794
805.7	12.41	0.4308	A	0.9794
799.6	12.51	12.31	A	0.9794
797.4	12.54	47.34	A	0.9794
793.2	12.61	32.79	A	0.9794
769.8	12.99	0.5081	A	0.9794
764.2	13.09	1.231	A	0.9794
759.7	13.16	13.36	A	0.9794
758.1	13.19	1.466	A	0.9794
752.3	13.29	115.8	A	0.9794
750.6	13.32	3.406	A	0.9794
745.6	13.41	1.984	A	0.9794
741.1	13.49	1.913	A	0.9794
738.4	13.54	17.4	A	0.9794
732.2	13.66	2.404	A	0.9794
719.5	13.9	0.1613	A	0.9794
714.3	14	1.002	A	0.9794
714	14	2.175	A	0.9794
709.3	14.1	0.0756	A	0.9794
690.7	14.48	1.137	A	0.9794
681.7	14.67	0.3566	A	0.9794
678.4	14.74	0.0946	A	0.9794
675.1	14.81	4.044	A	0.9794
658.1	15.2	5.031	A	0.9794
648.8	15.41	0.3036	A	0.9794
644.3	15.52	2.307	A	0.9794
627.8	15.93	0.0405	A	0.9794
626.2	15.97	0.465	A	0.9794
620.1	16.13	6.575	A	0.9794
616.6	16.22	0.1704	A	0.9794
609.9	16.4	3.537	A	0.9794
607.2	16.47	2.041	A	0.9794
594.3	16.83	0.7526	A	0.9794
592.2	16.89	0.7008	A	0.9794
578.9	17.28	3.65	A	0.9794
575.4	17.38	0.143	A	0.9794
558.1	17.92	4.645	A	0.9794
556.3	17.97	0.0918	A	0.9794
546.2	18.31	4.683	A	0.9794
545.8	18.32	2.103	A	0.9794
521.9	19.16	1.131	A	0.9794
511.4	19.55	0.2345	A	0.9794
508.6	19.66	0.1627	A	0.9794
497.9	20.08	0.2037	A	0.9794
488.1	20.49	1.511	A	0.9794
483.8	20.67	0.1333	A	0.9794
477.2	20.96	0.5208	A	0.9794
469.8	21.28	0.3139	A	0.9794
462	21.64	0.1412	A	0.9794
449.8	22.23	0.322	A	0.9794
446.6	22.39	0.7154	A	0.9794
435.9	22.94	4.911	A	0.9794
420.2	23.8	0.7264	A	0.9794
416.7	24	1.043	A	0.9794
393.2	25.43	0.9323	A	0.9794
381	26.24	0.2137	A	0.9794
358.9	27.86	0.0899	A	0.9794
353	28.33	0.0338	A	0.9794
326.8	30.6	0.0908	A	0.9794
319.2	31.33	0.0069	A	0.9794
312.6	31.99	0.1007	A	0.9794
303.3	32.97	0.018	A	0.9794
297	33.67	0.1953	A	0.9794
294.8	33.92	0.0536	A	0.9794
290.2	34.46	0.0601	A	0.9794
273	36.63	0.1365	A	0.9794
248.6	40.23	0.405	A	0.9794
223.9	44.67	0.1765	A	0.9794
216.1	46.27	0.0166	A	0.9794
196.6	50.86	0.3209	A	0.9794
170.3	58.73	0.1672	A	0.9794
159	62.91	0.0231	A	0.9794
140.4	71.23	0.1101	A	0.9794
124.7	80.21	1.601	A	0.9794
117.7	84.93	0.1669	A	0.9794
115.4	86.65	0.0871	A	0.9794
80.09	124.9	0.362	A	0.9794
74.43	134.3	0.1671	A	0.9794
70.38	142.1	0.005	A	0.9794
53.47	187	0.2652	A	0.9794
39.63	252.3	0.0001	A	0.9794
26.71	374.5	0.0662	A	0.9794
17.37	575.6	0.0248	A	0.9794
8.081	1238	0.001	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