NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3145	3.179	14.77	A	0.9597
3137	3.187	2.311	A	0.9597
3135	3.189	28.2	A	0.9597
3115	3.211	40.42	A	0.9597
3111	3.215	33.63	A	0.9597
3110	3.215	43.72	A	0.9597
3109	3.217	57.15	A	0.9597
3107	3.218	2.598	A	0.9597
3099	3.227	9.581	A	0.9597
3097	3.229	8.842	A	0.9597
3096	3.23	17.05	A	0.9597
3093	3.233	4.251	A	0.9597
3093	3.233	18.79	A	0.9597
3092	3.234	8.919	A	0.9597
3090	3.236	3.688	A	0.9597
3089	3.238	1.027	A	0.9597
3087	3.239	0.2476	A	0.9597
3083	3.243	10.39	A	0.9597
3081	3.246	9.162	A	0.9597
3074	3.253	38.07	A	0.9597
3073	3.254	34.21	A	0.9597
3073	3.254	48.89	A	0.9597
3072	3.255	37.35	A	0.9597
3063	3.265	20.85	A	0.9597
3059	3.269	0.3876	A	0.9597
3059	3.269	1.538	A	0.9597
3059	3.269	1.146	A	0.9597
3058	3.27	0.4762	A	0.9597
1618	6.179	0.0412	A	0.9691
1616	6.19	0.9461	A	0.9691
1615	6.192	0.7928	A	0.9691
1612	6.203	0.5169	A	0.9691
1612	6.204	0.8074	A	0.9691
1607	6.221	1.252	A	0.9691
1605	6.232	3.916	A	0.9691
1603	6.238	7.261	A	0.9691
1598	6.257	1.971	A	0.9691
1591	6.286	9.757	A	0.9691
1585	6.307	2.884	A	0.9691
1585	6.308	1.196	A	0.9691
1583	6.317	0.143	A	0.9691
1581	6.325	1.651	A	0.9691
1571	6.367	2.029	A	0.9691
1565	6.391	0.5047	A	0.9691
1553	6.44	0.2402	A	0.9691
1544	6.477	3.006	A	0.9691
1534	6.52	1.12	A	0.9691
1525	6.558	6.937	A	0.9691
1508	6.629	5.263	A	0.9691
1499	6.673	16.36	A	0.9691
1496	6.685	7.466	A	0.9691
1492	6.704	39.32	A	0.9691
1487	6.723	4.616	A	0.9691
1476	6.774	10.05	A	0.9691
1470	6.803	19.42	A	0.9691
1462	6.84	3.107	A	0.9691
1458	6.86	1.106	A	0.9691
1450	6.896	3.303	A	0.9691
1449	6.903	28.64	A	0.9691
1442	6.936	7.185	A	0.9691
1436	6.961	52.18	A	0.9691
1430	6.992	6.234	A	0.9691
1427	7.008	11.93	A	0.9691
1401	7.136	38.61	A	0.9691
1396	7.164	1.216	A	0.9691
1382	7.235	25.94	A	0.9691
1381	7.244	3.029	A	0.9691
1374	7.28	0.0008	A	0.9691
1361	7.345	6.226	A	0.9691
1358	7.363	3.949	A	0.9691
1350	7.406	2.012	A	0.9691
1348	7.42	3.604	A	0.9691
1344	7.441	2.425	A	0.9691
1339	7.466	0.3242	A	0.9691
1333	7.502	0.9131	A	0.9691
1332	7.507	2.042	A	0.9691
1330	7.522	2.655	A	0.9691
1328	7.532	3.443	A	0.9691
1323	7.557	4.217	A	0.9691
1320	7.578	6.629	A	0.9691
1311	7.627	2.958	A	0.9691
1309	7.64	3.512	A	0.9691
1307	7.65	0.141	A	0.9691
1305	7.665	1.415	A	0.9691
1289	7.755	0.1286	A	0.9691
1287	7.771	2.048	A	0.9691
1278	7.824	0.2395	A	0.9691
1271	7.867	1.457	A	0.9691
1262	7.924	0.734	A	0.9691
1259	7.942	8.147	A	0.9691
1253	7.984	2.741	A	0.9691
1248	8.012	0.2143	A	0.9691
1243	8.048	0.1177	A	0.9691
1242	8.053	2.414	A	0.9691
1238	8.077	1.625	A	0.9691
1232	8.119	1.5	A	0.9691
1219	8.205	0.5501	A	0.9691
1212	8.249	1.784	A	0.9691
1204	8.307	1.869	A	0.9691
1189	8.409	1.996	A	0.9691
1186	8.435	1.27	A	0.9691
1177	8.497	3.156	A	0.9691
1171	8.54	0.3794	A	0.9691
1169	8.556	2.986	A	0.9691
1167	8.569	0.359	A	0.9691
1158	8.639	1.158	A	0.9691
1149	8.701	0.0856	A	0.9691
1134	8.821	0.3421	A	0.9691
1130	8.848	0.1049	A	0.9691
1129	8.854	1.909	A	0.9691
1113	8.981	3.008	A	0.9691
1107	9.037	0.0823	A	0.9691
1099	9.1	0.2841	A	0.9691
1085	9.215	2.553	A	0.9691
1081	9.255	0.0935	A	0.9794
1075	9.303	3.165	A	0.9794
1071	9.341	3.865	A	0.9794
1067	9.369	0.1675	A	0.9794
1061	9.421	6.122	A	0.9794
1059	9.442	3.677	A	0.9794
1046	9.564	0.0561	A	0.9794
1037	9.644	0.8901	A	0.9794
1007	9.929	1.626	A	0.9794
1006	9.945	0.8428	A	0.9794
998.8	10.01	1.405	A	0.9794
990.2	10.1	0.6754	A	0.9794
958.8	10.43	0.0008	A	0.9794
957.8	10.44	0.0072	A	0.9794
956.3	10.46	0.0031	A	0.9794
952.9	10.49	0.0001	A	0.9794
938.8	10.65	0.4281	A	0.9794
938.4	10.66	0.7641	A	0.9794
923.3	10.83	0.2744	A	0.9794
920.4	10.86	0.2572	A	0.9794
918.8	10.88	1.413	A	0.9794
910.7	10.98	0.3535	A	0.9794
909.2	11	0.5841	A	0.9794
906.4	11.03	0.001	A	0.9794
897.2	11.15	0.5952	A	0.9794
897.1	11.15	0.2736	A	0.9794
888.4	11.26	0.3633	A	0.9794
868.4	11.51	0.6481	A	0.9794
865.5	11.55	2.792	A	0.9794
852	11.74	0.01	A	0.9794
850.5	11.76	1.585	A	0.9794
846.6	11.81	0.0783	A	0.9794
845.1	11.83	0.1377	A	0.9794
832.1	12.02	0.6682	A	0.9794
831.1	12.03	0.0554	A	0.9794
810.1	12.34	4.56	A	0.9794
809	12.36	20.69	A	0.9794
803.1	12.45	46.59	A	0.9794
800.9	12.49	26.07	A	0.9794
797.9	12.53	6.254	A	0.9794
795.2	12.58	0.572	A	0.9794
792.7	12.61	23.55	A	0.9794
784.7	12.74	1.935	A	0.9794
781.3	12.8	0.1758	A	0.9794
769.8	12.99	0.7536	A	0.9794
765.7	13.06	0.4417	A	0.9794
758.7	13.18	4.196	A	0.9794
757	13.21	22.34	A	0.9794
753.8	13.27	63.11	A	0.9794
752.1	13.3	56.05	A	0.9794
748	13.37	1.747	A	0.9794
746.3	13.4	17.06	A	0.9794
745.1	13.42	4.357	A	0.9794
732.5	13.65	0.1106	A	0.9794
730.1	13.7	3.146	A	0.9794
727.6	13.74	2.64	A	0.9794
720	13.89	0.2779	A	0.9794
711.6	14.05	9.824	A	0.9794
710.9	14.07	2.456	A	0.9794
708.6	14.11	4.743	A	0.9794
695.4	14.38	0.5134	A	0.9794
695.2	14.38	0.3547	A	0.9794
689.8	14.5	1.76	A	0.9794
683	14.64	0.6852	A	0.9794
681	14.68	0.0218	A	0.9794
669.6	14.93	0.7733	A	0.9794
668.8	14.95	0.4594	A	0.9794
659.1	15.17	3.746	A	0.9794
645.2	15.5	1.34	A	0.9794
643.2	15.55	0.4919	A	0.9794
633.5	15.79	2.513	A	0.9794
630.5	15.86	0.8538	A	0.9794
627.2	15.94	2.842	A	0.9794
621.5	16.09	2.485	A	0.9794
620.3	16.12	5.503	A	0.9794
612.8	16.32	0.3406	A	0.9794
608.2	16.44	3.189	A	0.9794
601.9	16.61	0.2539	A	0.9794
594.2	16.83	1.003	A	0.9794
585.1	17.09	0.0061	A	0.9794
576.8	17.34	14.85	A	0.9794
575.1	17.39	0.2837	A	0.9794
557.9	17.93	0.9975	A	0.9794
554.8	18.03	0.0015	A	0.9794
552.5	18.1	8.286	A	0.9794
546.2	18.31	1.019	A	0.9794
543	18.42	0.8542	A	0.9794
529	18.9	0.141	A	0.9794
526.1	19.01	0.7595	A	0.9794
520.7	19.2	0.9607	A	0.9794
504.2	19.83	0.2611	A	0.9794
503.4	19.87	0.3845	A	0.9794
485.2	20.61	0.3612	A	0.9794
480.6	20.81	1.502	A	0.9794
472.4	21.17	0.6039	A	0.9794
463.9	21.56	0.0501	A	0.9794
453.5	22.05	2.668	A	0.9794
450.4	22.2	0.0444	A	0.9794
447.9	22.33	0.0433	A	0.9794
447.4	22.35	0.0082	A	0.9794
435.3	22.98	0.3618	A	0.9794
433.1	23.09	5.196	A	0.9794
419.2	23.86	1.035	A	0.9794
414.8	24.11	0.0027	A	0.9794
408.5	24.48	0.4506	A	0.9794
404.9	24.7	1.719	A	0.9794
389.8	25.65	0.0268	A	0.9794
378.2	26.44	0.3708	A	0.9794
372.5	26.85	2.448	A	0.9794
348	28.74	0.4954	A	0.9794
346.7	28.85	0.0001	A	0.9794
325.4	30.73	0.1092	A	0.9794
315.9	31.66	0.0004	A	0.9794
304.4	32.86	0.155	A	0.9794
298.4	33.51	0.1178	A	0.9794
294.9	33.91	0.0188	A	0.9794
287.1	34.84	0.6443	A	0.9794
280.7	35.63	0.1533	A	0.9794
270.2	37.01	0.009	A	0.9794
267	37.46	0.008	A	0.9794
252.4	39.61	0.0778	A	0.9794
221.7	45.11	0.0493	A	0.9794
216.3	46.24	0.1365	A	0.9794
195.9	51.05	0.3914	A	0.9794
165.1	60.58	0.0162	A	0.9794
159.3	62.78	0.7492	A	0.9794
152.3	65.67	0.0392	A	0.9794
143.3	69.8	0.0209	A	0.9794
130	76.9	0.0523	A	0.9794
126.9	78.82	0.3946	A	0.9794
120.4	83.06	0.0997	A	0.9794
117.8	84.9	0.3644	A	0.9794
79.2	126.3	1.06	A	0.9794
73.5	136.1	0.1188	A	0.9794
70.99	140.9	0.072	A	0.9794
69.81	143.3	0.0372	A	0.9794
57.41	174.2	0.0465	A	0.9794
53.53	186.8	0.3073	A	0.9794
42.49	235.3	0.0063	A	0.9794
35.47	281.9	0.0312	A	0.9794
21.22	471.3	0.0014	A	0.9794
10.33	968.3	0.0237	A	0.9794
8.691	1151	0.0001	A	0.9794
5.157	1939	0.0002	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