NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3137	3.187	1.375	A	0.9597
3135	3.19	25.95	A	0.9597
3114	3.211	58.05	A	0.9597
3113	3.213	32.27	A	0.9597
3112	3.214	6.945	A	0.9597
3111	3.214	35.23	A	0.9597
3111	3.215	65.36	A	0.9597
3110	3.216	26.67	A	0.9597
3106	3.22	1.5	A	0.9597
3098	3.228	14.91	A	0.9597
3097	3.229	5.575	A	0.9597
3094	3.232	0.9483	A	0.9597
3094	3.232	2.779	A	0.9597
3092	3.234	1.109	A	0.9597
3092	3.234	10.42	A	0.9597
3089	3.237	0.2541	A	0.9597
3085	3.242	5.803	A	0.9597
3084	3.242	13.47	A	0.9597
3083	3.243	0.2429	A	0.9597
3083	3.244	3.658	A	0.9597
3073	3.254	13.26	A	0.9597
3073	3.254	61.04	A	0.9597
3072	3.255	55.26	A	0.9597
3064	3.264	35.08	A	0.9597
3063	3.265	6.98	A	0.9597
3059	3.269	2.07	A	0.9597
3059	3.269	0.9472	A	0.9597
3059	3.269	0.7756	A	0.9597
1616	6.189	0.162	A	0.9691
1616	6.19	0.1756	A	0.9691
1615	6.192	0.8761	A	0.9691
1613	6.199	0.5597	A	0.9691
1609	6.215	0.0381	A	0.9691
1607	6.222	1.688	A	0.9691
1604	6.235	0.9462	A	0.9691
1599	6.254	2.2	A	0.9691
1599	6.256	10.23	A	0.9691
1591	6.285	3.861	A	0.9691
1590	6.288	5.521	A	0.9691
1589	6.294	0.5362	A	0.9691
1584	6.314	4.949	A	0.9691
1582	6.322	0.2332	A	0.9691
1571	6.366	3.512	A	0.9691
1563	6.398	0.0497	A	0.9691
1553	6.441	0.0026	A	0.9691
1548	6.459	1.591	A	0.9691
1544	6.477	1.674	A	0.9691
1518	6.588	0.2031	A	0.9691
1515	6.602	0.0335	A	0.9691
1501	6.663	1.895	A	0.9691
1492	6.701	11.27	A	0.9691
1484	6.737	11.27	A	0.9691
1482	6.747	2.35	A	0.9691
1480	6.757	62.92	A	0.9691
1477	6.769	33.27	A	0.9691
1469	6.805	0.106	A	0.9691
1463	6.835	1.965	A	0.9691
1453	6.883	40.96	A	0.9691
1444	6.926	7.576	A	0.9691
1438	6.956	7.658	A	0.9691
1436	6.962	11.57	A	0.9691
1427	7.007	23.82	A	0.9691
1407	7.106	25.32	A	0.9691
1395	7.168	0.3012	A	0.9691
1382	7.237	29.57	A	0.9691
1381	7.243	13.91	A	0.9691
1375	7.271	2.05	A	0.9691
1371	7.294	19.52	A	0.9691
1368	7.309	3.915	A	0.9691
1359	7.358	0.1644	A	0.9691
1347	7.422	1.545	A	0.9691
1344	7.442	1.411	A	0.9691
1342	7.453	0.7939	A	0.9691
1341	7.456	2.29	A	0.9691
1334	7.494	2.223	A	0.9691
1334	7.499	1.025	A	0.9691
1332	7.508	0.8411	A	0.9691
1330	7.518	1.662	A	0.9691
1323	7.559	0.7499	A	0.9691
1322	7.564	0.1952	A	0.9691
1315	7.604	0.7134	A	0.9691
1311	7.626	0.1286	A	0.9691
1305	7.664	0.7169	A	0.9691
1301	7.688	1.933	A	0.9691
1290	7.754	1.697	A	0.9691
1279	7.819	2.71	A	0.9691
1276	7.834	4.15	A	0.9691
1266	7.899	0.095	A	0.9691
1263	7.918	7.348	A	0.9691
1258	7.952	1.716	A	0.9691
1256	7.959	0.5855	A	0.9691
1252	7.988	4.649	A	0.9691
1251	7.992	1.39	A	0.9691
1240	8.064	9.041	A	0.9691
1239	8.069	0.3607	A	0.9691
1235	8.097	2.297	A	0.9691
1227	8.148	4.531	A	0.9691
1213	8.245	2.051	A	0.9691
1209	8.273	2.551	A	0.9691
1196	8.358	0.1049	A	0.9691
1178	8.492	0.7961	A	0.9691
1171	8.543	1.159	A	0.9691
1170	8.55	0.328	A	0.9691
1168	8.562	0.3835	A	0.9691
1158	8.634	1.952	A	0.9691
1158	8.635	0.1442	A	0.9691
1154	8.665	0.8576	A	0.9691
1146	8.728	0.7868	A	0.9691
1128	8.863	1.249	A	0.9691
1125	8.887	0.0016	A	0.9691
1120	8.925	2.187	A	0.9691
1113	8.982	2.479	A	0.9691
1105	9.053	0.2887	A	0.9691
1095	9.131	0.0349	A	0.9691
1084	9.221	0.6966	A	0.9794
1077	9.285	0.2563	A	0.9794
1071	9.335	1.574	A	0.9794
1069	9.359	1.726	A	0.9794
1063	9.411	8.143	A	0.9794
1058	9.45	4.111	A	0.9794
1051	9.517	1.546	A	0.9794
1028	9.727	0.2952	A	0.9794
1007	9.935	0.1081	A	0.9794
1005	9.954	0.3152	A	0.9794
998	10.02	0.6393	A	0.9794
990.9	10.09	0.4127	A	0.9794
958.1	10.44	0.0007	A	0.9794
957.6	10.44	0.0141	A	0.9794
956.8	10.45	0.0013	A	0.9794
944.1	10.59	0.3956	A	0.9794
937.7	10.66	0.707	A	0.9794
935.6	10.69	0.0576	A	0.9794
926.6	10.79	0.0003	A	0.9794
920.8	10.86	0.4092	A	0.9794
919.6	10.87	0.0554	A	0.9794
908.1	11.01	0.0539	A	0.9794
900.9	11.1	2.069	A	0.9794
896	11.16	0.2933	A	0.9794
891.4	11.22	0.6473	A	0.9794
889.2	11.25	0.0075	A	0.9794
876.6	11.41	0.1173	A	0.9794
873.3	11.45	1.083	A	0.9794
862.7	11.59	0.5768	A	0.9794
856.7	11.67	1.18	A	0.9794
846	11.82	0.2144	A	0.9794
845.1	11.83	0.0087	A	0.9794
844.6	11.84	0.3806	A	0.9794
843.9	11.85	1.309	A	0.9794
833.3	12	1.156	A	0.9794
832.5	12.01	0.3929	A	0.9794
816	12.26	40.94	A	0.9794
809.7	12.35	3.324	A	0.9794
805.3	12.42	18.97	A	0.9794
801.4	12.48	12.66	A	0.9794
800.2	12.5	0.2408	A	0.9794
792.8	12.61	13.2	A	0.9794
788.2	12.69	2.01	A	0.9794
784.7	12.74	43.75	A	0.9794
769.6	12.99	0.8787	A	0.9794
768.6	13.01	3.183	A	0.9794
763.8	13.09	14.71	A	0.9794
761.5	13.13	1.652	A	0.9794
757.5	13.2	1.403	A	0.9794
754.7	13.25	72.98	A	0.9794
753.1	13.28	6.674	A	0.9794
749.9	13.33	52.2	A	0.9794
741.9	13.48	23.33	A	0.9794
740.8	13.5	10.63	A	0.9794
736.2	13.58	1.023	A	0.9794
732	13.66	0.1065	A	0.9794
725.3	13.79	0.0221	A	0.9794
719.8	13.89	0.0061	A	0.9794
714.6	13.99	1.027	A	0.9794
708.3	14.12	0.5023	A	0.9794
705.7	14.17	0.7295	A	0.9794
700.8	14.27	1.063	A	0.9794
698.4	14.32	6.244	A	0.9794
697.2	14.34	2.025	A	0.9794
688.4	14.53	0.1343	A	0.9794
672.8	14.86	2.148	A	0.9794
660.6	15.14	7.152	A	0.9794
652.8	15.32	0.4346	A	0.9794
644.5	15.52	3.919	A	0.9794
640.2	15.62	0.0999	A	0.9794
633	15.8	2.412	A	0.9794
627.8	15.93	10.95	A	0.9794
624.8	16	0.8094	A	0.9794
617.2	16.2	0.2464	A	0.9794
614.7	16.27	1.567	A	0.9794
613.2	16.31	1.324	A	0.9794
609.5	16.41	0.8123	A	0.9794
598.3	16.71	0.0154	A	0.9794
593.8	16.84	0.0926	A	0.9794
592.6	16.88	0.0594	A	0.9794
580.1	17.24	0.3774	A	0.9794
574.7	17.4	9.336	A	0.9794
558.2	17.91	0.4768	A	0.9794
554.4	18.04	0.0422	A	0.9794
541.2	18.48	0.5948	A	0.9794
539.2	18.55	0.335	A	0.9794
530.4	18.86	0.1277	A	0.9794
528	18.94	0.0541	A	0.9794
516.5	19.36	3.997	A	0.9794
498.5	20.06	6.236	A	0.9794
491	20.37	0.0834	A	0.9794
488.5	20.47	3.018	A	0.9794
483.6	20.68	0.4302	A	0.9794
480	20.83	0.1922	A	0.9794
475.8	21.02	0.4979	A	0.9794
474.1	21.09	0.1365	A	0.9794
471.5	21.21	0.2729	A	0.9794
469.2	21.32	0.1733	A	0.9794
463	21.6	0.832	A	0.9794
459	21.78	1.103	A	0.9794
442	22.63	1.165	A	0.9794
437.7	22.85	0.4811	A	0.9794
427.9	23.37	2.408	A	0.9794
418.3	23.91	3.515	A	0.9794
416.6	24	1.214	A	0.9794
411.1	24.32	0.961	A	0.9794
402.8	24.83	0.3747	A	0.9794
353.4	28.3	2.676	A	0.9794
337.3	29.65	0.0988	A	0.9794
334.4	29.91	0.0813	A	0.9794
322.8	30.98	0.0047	A	0.9794
315.4	31.71	0.0042	A	0.9794
312.8	31.97	0.0939	A	0.9794
307.8	32.49	0.053	A	0.9794
305.8	32.7	0.1555	A	0.9794
303.4	32.96	0.0561	A	0.9794
299.7	33.37	0.0381	A	0.9794
292.9	34.14	0.0086	A	0.9794
292	34.25	0.0085	A	0.9794
287.2	34.82	0.0916	A	0.9794
276.3	36.19	0.2549	A	0.9794
233.9	42.76	0.2116	A	0.9794
227.1	44.03	0.0289	A	0.9794
196.4	50.92	0.0092	A	0.9794
189.8	52.68	0.0988	A	0.9794
156.5	63.91	0.3778	A	0.9794
150.7	66.34	0.2401	A	0.9794
144.7	69.13	0.1526	A	0.9794
131.5	76.07	0.0352	A	0.9794
122.4	81.72	0.0376	A	0.9794
119.6	83.63	1.038	A	0.9794
107.9	92.67	0.8708	A	0.9794
106.3	94.06	0.9591	A	0.9794
82.87	120.7	0.5565	A	0.9794
71.68	139.5	0.0251	A	0.9794
71.22	140.4	0.0016	A	0.9794
65.11	153.6	0.0533	A	0.9794
46.65	214.4	0.0186	A	0.9794
31.59	316.5	0.0014	A	0.9794
27.38	365.3	0.0421	A	0.9794
26.08	383.4	0.016	A	0.9794
18.72	534.2	0.0223	A	0.9794
8.179	1223	0.0116	A	0.9794
5.949	1681	0.0027	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