NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3103	3.222	0.4056	A	0.9597
3091	3.235	8.393	A	0.9597
3091	3.236	19.46	A	0.9597
3090	3.236	8.64	A	0.9597
3090	3.236	0.0727	A	0.9597
3090	3.237	5.565	A	0.9597
3078	3.249	0.3402	A	0.9597
3078	3.249	0.0049	A	0.9597
3078	3.249	0.31	A	0.9597
3077	3.25	0.3954	A	0.9597
3077	3.25	0.2431	A	0.9597
3074	3.253	9.819	A	0.9597
3073	3.254	4.997	A	0.9597
3072	3.255	4.572	A	0.9597
3072	3.255	0.54	A	0.9597
3072	3.255	1.313	A	0.9597
3071	3.256	1.809	A	0.9597
3044	3.285	12.8	A	0.9597
3032	3.298	7.521	A	0.9597
3016	3.316	24.9	A	0.9597
2965	3.373	3.108	A	0.9597
2919	3.425	0.8826	A	0.9597
1625	6.153	830.4	A	0.9691
1602	6.241	132.8	A	0.9691
1601	6.246	2.074	A	0.9691
1596	6.265	182.4	A	0.9691
1578	6.339	44.18	A	0.9691
1573	6.358	128.1	A	0.9691
1570	6.371	318.6	A	0.9691
1569	6.375	543.9	A	0.9691
1561	6.406	452.4	A	0.9691
1555	6.43	405.6	A	0.9691
1550	6.451	274.8	A	0.9691
1547	6.465	44.35	A	0.9691
1543	6.48	21.38	A	0.9691
1540	6.495	2.14	A	0.9691
1527	6.55	195.7	A	0.9691
1511	6.619	1.702	A	0.9691
1497	6.678	127.7	A	0.9691
1495	6.69	882	A	0.9691
1484	6.739	468.1	A	0.9691
1482	6.748	49.51	A	0.9691
1478	6.768	14.98	A	0.9691
1465	6.828	3.383	A	0.9691
1463	6.837	19.9	A	0.9691
1460	6.847	145.5	A	0.9691
1459	6.855	18.26	A	0.9691
1454	6.876	59.03	A	0.9691
1450	6.898	12.99	A	0.9691
1448	6.905	199.5	A	0.9691
1442	6.932	251.7	A	0.9691
1433	6.976	283.4	A	0.9691
1425	7.019	127.7	A	0.9691
1422	7.034	52.11	A	0.9691
1415	7.066	11.95	A	0.9691
1405	7.116	2.875	A	0.9691
1404	7.124	1.657	A	0.9691
1400	7.143	22.31	A	0.9691
1399	7.148	0.3046	A	0.9691
1395	7.168	36.61	A	0.9691
1394	7.176	6.503	A	0.9691
1393	7.181	10.25	A	0.9691
1391	7.187	10.94	A	0.9691
1389	7.199	15.19	A	0.9691
1385	7.22	47.09	A	0.9691
1379	7.253	1.249	A	0.9691
1364	7.33	94.95	A	0.9691
1363	7.337	53.83	A	0.9691
1361	7.348	472.3	A	0.9691
1358	7.366	168.9	A	0.9691
1357	7.369	35.47	A	0.9691
1352	7.396	816.1	A	0.9691
1343	7.444	7.297	A	0.9691
1322	7.562	26.94	A	0.9691
1313	7.618	4.74	A	0.9691
1309	7.639	20.99	A	0.9691
1307	7.654	386.7	A	0.9691
1300	7.695	79.71	A	0.9691
1293	7.732	9.415	A	0.9691
1279	7.821	4.449	A	0.9691
1275	7.841	44.02	A	0.9691
1271	7.87	115.6	A	0.9691
1266	7.901	374.5	A	0.9691
1261	7.929	146.9	A	0.9691
1257	7.958	222.9	A	0.9691
1251	7.992	325.4	A	0.9691
1238	8.075	130.5	A	0.9691
1220	8.198	65.52	A	0.9691
1202	8.319	159	A	0.9691
1199	8.339	114.1	A	0.9691
1193	8.383	8.633	A	0.9691
1186	8.433	9.781	A	0.9691
1180	8.478	128.1	A	0.9691
1175	8.512	96.66	A	0.9691
1173	8.524	216	A	0.9691
1163	8.601	29.5	A	0.9691
1155	8.657	102.5	A	0.9691
1151	8.685	295.8	A	0.9691
1142	8.759	1.111	A	0.9691
1123	8.905	18.15	A	0.9691
1117	8.955	1.716	A	0.9691
1108	9.021	31.77	A	0.9691
1103	9.069	0.4095	A	0.9691
1093	9.153	9.559	A	0.9691
1071	9.335	1.51	A	0.9794
1052	9.509	45.98	A	0.9794
1036	9.652	0.4034	A	0.9794
1021	9.796	3.585	A	0.9794
997.2	10.03	26.45	A	0.9794
990.8	10.09	21.05	A	0.9794
987.8	10.12	8.86	A	0.9794
984.9	10.15	18.35	A	0.9794
982	10.18	2.996	A	0.9794
980	10.2	106.8	A	0.9794
979.6	10.21	212.2	A	0.9794
977.5	10.23	32.56	A	0.9794
975.9	10.25	0.0648	A	0.9794
974.5	10.26	4.477	A	0.9794
960.2	10.41	6.612	A	0.9794
928.4	10.77	112.4	A	0.9794
925.3	10.81	2.368	A	0.9794
919.7	10.87	120.1	A	0.9794
917.7	10.9	15.44	A	0.9794
912.2	10.96	1.935	A	0.9794
904.6	11.05	3.223	A	0.9794
898.4	11.13	0.6773	A	0.9794
880.9	11.35	1.845	A	0.9794
870.1	11.49	2.313	A	0.9794
852.5	11.73	0.2765	A	0.9794
832.8	12.01	0.8707	A	0.9794
832.4	12.01	1.18	A	0.9794
830	12.05	0.5877	A	0.9794
829.4	12.06	5.149	A	0.9794
825.1	12.12	0.1945	A	0.9794
821.4	12.17	1.397	A	0.9794
818.1	12.22	0.7154	A	0.9794
816.1	12.25	8.678	A	0.9794
809.9	12.35	8.371	A	0.9794
806	12.41	5.801	A	0.9794
799.1	12.51	38.56	A	0.9794
791.8	12.63	4.439	A	0.9794
749.7	13.34	2.517	A	0.9794
744.9	13.42	0.087	A	0.9794
740.4	13.51	0.0303	A	0.9794
733.3	13.64	0.2796	A	0.9794
731.2	13.68	1.469	A	0.9794
729.9	13.7	5.31	A	0.9794
728.4	13.73	0.0672	A	0.9794
726.2	13.77	0.1963	A	0.9794
722.2	13.85	2.043	A	0.9794
703.5	14.21	11.44	A	0.9794
700.4	14.28	1.741	A	0.9794
683.6	14.63	4.876	A	0.9794
677.3	14.76	2.801	A	0.9794
669.5	14.94	0.8062	A	0.9794
647.6	15.44	2.915	A	0.9794
645.4	15.49	0.0758	A	0.9794
643.9	15.53	0.15	A	0.9794
642.2	15.57	2.986	A	0.9794
625.4	15.99	0.271	A	0.9794
621.7	16.09	2.194	A	0.9794
616.4	16.22	1.851	A	0.9794
612.9	16.32	2.277	A	0.9794
608.1	16.44	0.5771	A	0.9794
600.5	16.65	0.4096	A	0.9794
598.2	16.72	1.201	A	0.9794
596.1	16.78	1.253	A	0.9794
592	16.89	0.0774	A	0.9794
586.5	17.05	1.036	A	0.9794
580.2	17.24	1.554	A	0.9794
577.1	17.33	0.2901	A	0.9794
575.2	17.39	0.8117	A	0.9794
564.5	17.71	11.68	A	0.9794
563.9	17.73	0.8453	A	0.9794
561.3	17.82	4.417	A	0.9794
558.5	17.91	5.751	A	0.9794
556.2	17.98	1.354	A	0.9794
542.2	18.44	0.9787	A	0.9794
535.7	18.67	0.7815	A	0.9794
527.8	18.95	1.873	A	0.9794
525.1	19.04	1.289	A	0.9794
522.2	19.15	0.4736	A	0.9794
498.6	20.05	1.151	A	0.9794
490.3	20.4	1.845	A	0.9794
485.6	20.59	1.824	A	0.9794
482.6	20.72	1.205	A	0.9794
466.9	21.42	0.4522	A	0.9794
460.9	21.7	0.0757	A	0.9794
446.4	22.4	0.2816	A	0.9794
437.1	22.88	0.62	A	0.9794
416.5	24.01	3.378	A	0.9794
401.7	24.89	5.337	A	0.9794
390.9	25.58	3.077	A	0.9794
389.4	25.68	0.3917	A	0.9794
384.2	26.03	0.6932	A	0.9794
383.6	26.07	1.023	A	0.9794
374.3	26.71	1.362	A	0.9794
370.2	27.01	0.1787	A	0.9794
362	27.63	0.0995	A	0.9794
357.2	28	1.731	A	0.9794
346.6	28.85	2.181	A	0.9794
329.3	30.37	0.5586	A	0.9794
320.6	31.19	2.128	A	0.9794
313	31.94	5.981	A	0.9794
293.6	34.06	5.242	A	0.9794
290.5	34.42	1.208	A	0.9794
289	34.6	1.764	A	0.9794
283.7	35.25	0.0245	A	0.9794
273.1	36.61	6.034	A	0.9794
261.8	38.2	0.4434	A	0.9794
250.7	39.89	3.777	A	0.9794
244.4	40.91	10.14	A	0.9794
235.5	42.47	1.153	A	0.9794
230	43.47	0.701	A	0.9794
226.9	44.07	1.738	A	0.9794
225	44.44	2.674	A	0.9794
220.5	45.35	1.111	A	0.9794
207.8	48.12	0.278	A	0.9794
203.4	49.17	5.441	A	0.9794
153.8	65.04	2.077	A	0.9794
143.9	69.51	0.1017	A	0.9794
133.5	74.93	1.805	A	0.9794
128	78.13	0.0158	A	0.9794
118.8	84.17	2.604	A	0.9794
104.5	95.74	0.0981	A	0.9794
82.98	120.5	0.0388	A	0.9794
73.77	135.6	0.1394	A	0.9794
59.02	169.4	3.455	A	0.9794
47.02	212.7	2.787	A	0.9794
39.51	253.1	0.0173	A	0.9794
26.39	379	0.5921	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