NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3143	3.182	20.63	A	0.9597
3143	3.182	7.116	A	0.9597
3134	3.191	17.19	A	0.9597
3123	3.202	15.56	A	0.9597
3114	3.211	54.58	A	0.9597
3109	3.216	40.73	A	0.9597
3108	3.217	55.22	A	0.9597
3107	3.218	1.298	A	0.9597
3097	3.229	0.5831	A	0.9597
3097	3.229	12.34	A	0.9597
3094	3.232	29.81	A	0.9597
3093	3.233	1.175	A	0.9597
3092	3.234	2.49	A	0.9597
3091	3.235	34.64	A	0.9597
3091	3.235	6.488	A	0.9597
3089	3.237	3.002	A	0.9597
3088	3.238	2.546	A	0.9597
3083	3.243	4.347	A	0.9597
3074	3.253	39.02	A	0.9597
3073	3.254	19.09	A	0.9597
3073	3.254	50.19	A	0.9597
3072	3.255	31.38	A	0.9597
3063	3.265	28.18	A	0.9597
3063	3.265	14.28	A	0.9597
3059	3.269	0.2624	A	0.9597
3059	3.269	1.627	A	0.9597
3059	3.269	0.5358	A	0.9597
3058	3.27	0.4984	A	0.9597
1619	6.178	0.3	A	0.9691
1615	6.191	0.9322	A	0.9691
1615	6.192	0.824	A	0.9691
1612	6.203	1.05	A	0.9691
1610	6.211	3.57	A	0.9691
1605	6.23	2.505	A	0.9691
1603	6.236	5.751	A	0.9691
1601	6.245	11.77	A	0.9691
1599	6.254	9.684	A	0.9691
1592	6.28	4.427	A	0.9691
1591	6.285	1.953	A	0.9691
1584	6.313	1.814	A	0.9691
1583	6.318	0.0954	A	0.9691
1578	6.337	0.2881	A	0.9691
1573	6.356	0.0544	A	0.9691
1562	6.402	0.0191	A	0.9691
1556	6.426	12.26	A	0.9691
1540	6.495	4.881	A	0.9691
1532	6.529	8.605	A	0.9691
1524	6.561	16.17	A	0.9691
1507	6.637	26.13	A	0.9691
1500	6.666	18.71	A	0.9691
1496	6.685	1.065	A	0.9691
1489	6.716	0.928	A	0.9691
1485	6.734	15.09	A	0.9691
1474	6.784	1.178	A	0.9691
1470	6.804	1.153	A	0.9691
1461	6.846	5.61	A	0.9691
1456	6.867	3.232	A	0.9691
1452	6.889	7.318	A	0.9691
1449	6.901	8.676	A	0.9691
1448	6.907	1.627	A	0.9691
1438	6.956	35.36	A	0.9691
1427	7.007	0.499	A	0.9691
1421	7.037	4.439	A	0.9691
1410	7.092	56.93	A	0.9691
1390	7.193	4.454	A	0.9691
1389	7.201	50.21	A	0.9691
1387	7.21	14.71	A	0.9691
1375	7.272	1.269	A	0.9691
1368	7.31	12.22	A	0.9691
1361	7.346	4.156	A	0.9691
1354	7.385	5.434	A	0.9691
1342	7.451	1.327	A	0.9691
1341	7.455	0.1771	A	0.9691
1335	7.489	2.406	A	0.9691
1333	7.502	1.04	A	0.9691
1331	7.513	1.389	A	0.9691
1329	7.527	0.7625	A	0.9691
1327	7.538	0.7057	A	0.9691
1320	7.573	1.048	A	0.9691
1315	7.606	2.68	A	0.9691
1313	7.614	2.373	A	0.9691
1307	7.654	0.9975	A	0.9691
1304	7.668	4.967	A	0.9691
1295	7.722	2.739	A	0.9691
1292	7.741	0.3907	A	0.9691
1286	7.779	1.046	A	0.9691
1282	7.799	0.3174	A	0.9691
1275	7.842	1.562	A	0.9691
1272	7.863	1.144	A	0.9691
1264	7.911	11.69	A	0.9691
1254	7.977	0.9053	A	0.9691
1244	8.038	3.598	A	0.9691
1242	8.053	0.5153	A	0.9691
1236	8.09	0.0959	A	0.9691
1233	8.107	1.883	A	0.9691
1223	8.178	1.856	A	0.9691
1213	8.246	1.68	A	0.9691
1210	8.265	0.5427	A	0.9691
1196	8.36	1.098	A	0.9691
1194	8.376	0.1392	A	0.9691
1178	8.493	1.434	A	0.9691
1177	8.498	4.01	A	0.9691
1172	8.534	0.4195	A	0.9691
1170	8.548	0.4579	A	0.9691
1166	8.577	0.2007	A	0.9691
1163	8.597	0.9429	A	0.9691
1131	8.843	0.28	A	0.9691
1129	8.856	1.837	A	0.9691
1127	8.872	3.296	A	0.9691
1118	8.942	1.46	A	0.9691
1112	8.993	0.3058	A	0.9691
1109	9.014	0.4481	A	0.9691
1107	9.036	0.3548	A	0.9691
1097	9.119	2.127	A	0.9691
1076	9.292	0.1923	A	0.9794
1073	9.316	3.697	A	0.9794
1073	9.317	6.242	A	0.9794
1069	9.35	1.98	A	0.9794
1067	9.373	1.725	A	0.9794
1060	9.435	4.535	A	0.9794
1055	9.481	1.716	A	0.9794
1033	9.683	0.9993	A	0.9794
1008	9.922	1.371	A	0.9794
1007	9.928	1.396	A	0.9794
998.9	10.01	0.8669	A	0.9794
989.7	10.1	0.4243	A	0.9794
959.1	10.43	0.0001	A	0.9794
956.7	10.45	0.0034	A	0.9794
954.8	10.47	0.0061	A	0.9794
953.3	10.49	0.008	A	0.9794
942.1	10.61	0.0053	A	0.9794
939.3	10.65	0.3604	A	0.9794
938.7	10.65	0.3566	A	0.9794
920.4	10.86	1.645	A	0.9794
916.2	10.91	1.588	A	0.9794
912.5	10.96	0.352	A	0.9794
908	11.01	0.0505	A	0.9794
906.8	11.03	0.0657	A	0.9794
901.1	11.1	0.2252	A	0.9794
893.1	11.2	0.0508	A	0.9794
881.9	11.34	1.311	A	0.9794
871.1	11.48	0.3188	A	0.9794
863.2	11.58	0.4232	A	0.9794
855	11.7	3.551	A	0.9794
852.8	11.73	0.1852	A	0.9794
850.2	11.76	0.9421	A	0.9794
845.9	11.82	1.079	A	0.9794
843.4	11.86	1.761	A	0.9794
840.8	11.89	1.105	A	0.9794
823.8	12.14	22.59	A	0.9794
813.5	12.29	10.99	A	0.9794
807.6	12.38	3.395	A	0.9794
804.9	12.42	2.075	A	0.9794
800.5	12.49	0.6922	A	0.9794
793.4	12.6	4.814	A	0.9794
793.1	12.61	2.228	A	0.9794
789.3	12.67	77.37	A	0.9794
782	12.79	0.4614	A	0.9794
777.2	12.87	0.6123	A	0.9794
767.5	13.03	2.039	A	0.9794
759.1	13.17	2.018	A	0.9794
755	13.24	11.15	A	0.9794
754.2	13.26	84.67	A	0.9794
749.6	13.34	13.26	A	0.9794
748.9	13.35	37.99	A	0.9794
747.6	13.38	2.721	A	0.9794
738.1	13.55	6.463	A	0.9794
735.4	13.6	7.053	A	0.9794
728.8	13.72	0.805	A	0.9794
725.8	13.78	0.2144	A	0.9794
720.7	13.88	0.0299	A	0.9794
716.2	13.96	1.705	A	0.9794
714.2	14	14.1	A	0.9794
707.4	14.14	1.299	A	0.9794
705.1	14.18	1.549	A	0.9794
698.7	14.31	0.0938	A	0.9794
686.4	14.57	0.8463	A	0.9794
679.9	14.71	0.2539	A	0.9794
678.2	14.74	0.2938	A	0.9794
671.7	14.89	0.1433	A	0.9794
663.3	15.08	0.4524	A	0.9794
662.5	15.09	0.4958	A	0.9794
650.1	15.38	3.242	A	0.9794
647	15.45	4.826	A	0.9794
641.8	15.58	0.9524	A	0.9794
632.9	15.8	0.4689	A	0.9794
626.2	15.97	0.6848	A	0.9794
623.9	16.03	3.087	A	0.9794
622	16.08	3.68	A	0.9794
619.7	16.14	2.148	A	0.9794
609.8	16.4	1.177	A	0.9794
602.1	16.61	1.763	A	0.9794
590.8	16.92	1.239	A	0.9794
585.5	17.08	1.088	A	0.9794
579	17.27	9.494	A	0.9794
572.7	17.46	3.161	A	0.9794
558.8	17.9	0.1248	A	0.9794
555.5	18	0.0066	A	0.9794
546.3	18.31	0.8297	A	0.9794
539	18.55	0.3262	A	0.9794
537.5	18.6	2.615	A	0.9794
534.6	18.71	1.001	A	0.9794
526.6	18.99	3.745	A	0.9794
524.4	19.07	2.498	A	0.9794
517.8	19.31	6.284	A	0.9794
509.3	19.64	7.168	A	0.9794
492	20.33	0.7939	A	0.9794
484.7	20.63	0.3882	A	0.9794
465.1	21.5	0.1117	A	0.9794
461.4	21.67	1.295	A	0.9794
459.7	21.75	2.006	A	0.9794
454.1	22.02	0.9009	A	0.9794
453.2	22.07	0.6122	A	0.9794
449.3	22.26	0.0357	A	0.9794
431.7	23.16	1.814	A	0.9794
430.7	23.22	0.3051	A	0.9794
419.2	23.85	0.2658	A	0.9794
417.4	23.96	0.0545	A	0.9794
404.9	24.7	1.091	A	0.9794
399	25.06	0.0355	A	0.9794
381.1	26.24	0.2623	A	0.9794
374.4	26.71	0.0083	A	0.9794
370	27.02	0.0147	A	0.9794
362.8	27.56	0.7051	A	0.9794
343.7	29.1	0.308	A	0.9794
316.3	31.62	0.3386	A	0.9794
308.7	32.39	0.1509	A	0.9794
300.4	33.29	0.1595	A	0.9794
297	33.67	0.0806	A	0.9794
296.3	33.75	0.0905	A	0.9794
278	35.98	0.3524	A	0.9794
275.6	36.29	0.1614	A	0.9794
271.5	36.83	0.37	A	0.9794
245.1	40.81	0.5704	A	0.9794
242.5	41.23	0.1669	A	0.9794
236	42.37	0.0763	A	0.9794
214.2	46.68	0.3862	A	0.9794
186.5	53.61	0.0426	A	0.9794
172.8	57.86	0.2239	A	0.9794
162.4	61.57	0.1564	A	0.9794
146.8	68.1	0.0427	A	0.9794
145.1	68.91	0.0626	A	0.9794
140.1	71.4	0.0704	A	0.9794
133.3	75.02	0.0652	A	0.9794
125.2	79.86	0.1445	A	0.9794
116.1	86.1	0.725	A	0.9794
103.7	96.44	0.1758	A	0.9794
78.41	127.5	0.0596	A	0.9794
70.84	141.2	0.1386	A	0.9794
67.38	148.4	0.2045	A	0.9794
56.01	178.5	0.078	A	0.9794
50.78	196.9	0.498	A	0.9794
47.1	212.3	0.012	A	0.9794
37.32	267.9	0.2119	A	0.9794
31.3	319.5	0.0015	A	0.9794
11.59	862.5	0.0017	A	0.9794
7.928	1261	0.0006	A	0.9794
6.492	1540	0.0036	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