NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3068	3.26	48.01	A₁	0.9597
3067	3.26	154.3	A₁	0.9597
3067	3.261	179.6	B₂	0.9597
3067	3.261	23.52	A₁	0.9597
3066	3.261	0.2401	B₂	0.9597
3066	3.262	14.79	B₂	0.9597
3053	3.276	10.42	A₁	0.9597
3053	3.276	32.17	B₂	0.9597
3051	3.278	0.0002	A₁	0.9597
3050	3.278	22.83	B₂	0.9597
3050	3.278	22.03	A₁	0.9597
3049	3.279	0.004	A₁	0.9597
3049	3.279	5.669	B₂	0.9597
3048	3.281	3.475	B₂	0.9597
3048	3.281	15.7	A₁	0.9597
3047	3.281	5.004	B₂	0.9597
3047	3.282	6.995	A₁	0.9597
3046	3.283	7.462	B₂	0.9597
3046	3.283	0.1809	A₁	0.9597
1623	6.162	7.475	A₁	0.9691
1615	6.19	20.47	B₂	0.9691
1603	6.237	18.19	A₁	0.9691
1602	6.243	0.0406	B₂	0.9691
1601	6.246	0.5788	A₁	0.9691
1591	6.284	7.253	B₂	0.9691
1591	6.285	5.03	A₁	0.9691
1581	6.324	0.1777	A₁	0.9691
1578	6.335	4.59	A₁	0.9691
1576	6.346	1.249	B₂	0.9691
1571	6.364	5.631	B₂	0.9691
1559	6.413	0.0031	B₂	0.9691
1556	6.428	0.0068	A₁	0.9691
1543	6.481	0.4325	A₁	0.9691
1540	6.492	0.0208	B₂	0.9691
1518	6.588	3.205	A₁	0.9691
1504	6.65	6.043	B₂	0.9691
1502	6.66	8.77	B₂	0.9691
1492	6.703	0.402	B₂	0.9691
1488	6.718	2.198	A₁	0.9691
1483	6.742	0.3783	A₁	0.9691
1476	6.774	2.829	B₂	0.9691
1472	6.794	0.2817	A₁	0.9691
1462	6.839	1.659	B₂	0.9691
1459	6.855	1.645	A₁	0.9691
1456	6.868	3.532	B₂	0.9691
1452	6.885	0.3505	A₁	0.9691
1440	6.945	0.0143	A₁	0.9691
1439	6.951	0.4097	B₂	0.9691
1431	6.987	0.7629	B₂	0.9691
1427	7.009	0.3112	A₁	0.9691
1418	7.053	4.026	A₁	0.9691
1414	7.072	0.7278	B₂	0.9691
1409	7.098	0.023	B₂	0.9691
1406	7.11	0.2776	A₁	0.9691
1401	7.139	0.0068	A₁	0.9691
1400	7.142	0.5346	B₂	0.9691
1395	7.166	1.022	B₂	0.9691
1392	7.183	0	A₁	0.9691
1392	7.184	0.1923	B₂	0.9691
1388	7.204	3.407	B₂	0.9691
1382	7.237	0.1314	B₂	0.9691
1380	7.246	2.807	A₁	0.9691
1377	7.264	12.43	A₁	0.9691
1373	7.285	0.2656	B₂	0.9691
1362	7.344	0.6271	A₁	0.9691
1360	7.351	0.9059	B₂	0.9691
1354	7.387	0.2335	A₁	0.9691
1344	7.441	0.0043	A₁	0.9691
1339	7.47	0.0157	B₂	0.9691
1331	7.512	6.154	B₂	0.9691
1324	7.551	0.0077	A₁	0.9691
1309	7.638	7.586	A₁	0.9691
1308	7.647	2.131	B₂	0.9691
1292	7.742	0.0099	A₁	0.9691
1291	7.747	9.544	B₂	0.9691
1278	7.825	0.7359	A₁	0.9691
1274	7.849	2.412	B₂	0.9691
1273	7.856	11.84	B₂	0.9691
1273	7.859	3.16	A₁	0.9691
1262	7.922	3.675	A₁	0.9691
1253	7.978	0	B₂	0.9691
1244	8.041	9.603	A₁	0.9691
1220	8.197	0.7806	B₂	0.9691
1212	8.253	4.345	A₁	0.9691
1207	8.286	0.2364	B₂	0.9691
1203	8.316	7.29	A₁	0.9691
1188	8.414	0.5281	B₂	0.9691
1183	8.457	0.0015	A₁	0.9691
1182	8.46	0.2802	B₂	0.9691
1180	8.477	5.124	A₁	0.9691
1167	8.57	4.028	B₂	0.9691
1161	8.612	0.2437	A₁	0.9691
1149	8.7	1.105	A₁	0.9691
1148	8.711	9.406	B₂	0.9691
1142	8.76	0.0827	B₂	0.9691
1135	8.812	1.507	B₂	0.9691
1128	8.862	3.402	B₂	0.9691
1122	8.915	0.6968	A₁	0.9691
1113	8.988	1.672	A₁	0.9691
1097	9.119	0.6859	B₂	0.9691
1079	9.266	0.6427	A₁	0.9691
1073	9.319	0.4663	B₂	0.9794
1036	9.649	5.878	A₁	0.9794
1031	9.696	0.0213	A₁	0.9794
1013	9.874	0.1792	B₂	0.9794
992.5	10.08	4.458	B₂	0.9794
988	10.12	0.3027	A₁	0.9794
981.7	10.19	0.1806	A₁	0.9794
954.5	10.48	0.0207	B₁	0.9794
953.4	10.49	0	A₂	0.9794
951	10.51	0.0029	B₁	0.9794
949.1	10.54	0.0093	B₁	0.9794
948.8	10.54	0	A₂	0.9794
942.2	10.61	0.4479	B₂	0.9794
934.3	10.7	0	A₂	0.9794
900	11.11	0.0524	B₂	0.9794
891.3	11.22	0.3594	A₁	0.9794
886.8	11.28	160.7	B₁	0.9794
882.6	11.33	0	A₂	0.9794
878.3	11.39	31.92	B₁	0.9794
872.3	11.46	0	A₂	0.9794
869.1	11.51	4.205	B₁	0.9794
859.6	11.63	0.6628	A₁	0.9794
848.3	11.79	8.748	B₁	0.9794
841.7	11.88	1.527	B₂	0.9794
838.9	11.92	0	A₂	0.9794
834.2	11.99	1.961	A₁	0.9794
827.5	12.08	0.6151	B₂	0.9794
815.6	12.26	14.52	B₁	0.9794
813.8	12.29	0	A₂	0.9794
808	12.38	1.042	B₂	0.9794
800.1	12.5	0.0499	A₁	0.9794
798.8	12.52	0.8273	B₁	0.9794
792	12.63	0	A₂	0.9794
782.3	12.78	19.36	B₁	0.9794
776.1	12.88	0	A₂	0.9794
771.7	12.96	0.5669	A₁	0.9794
759.6	13.17	0.7204	B₂	0.9794
756.6	13.22	0.0823	B₁	0.9794
754.3	13.26	0.0003	B₂	0.9794
745.1	13.42	0.0034	B₁	0.9794
744.6	13.43	0	A₂	0.9794
738.3	13.54	0.0008	B₁	0.9794
738	13.55	0	A₂	0.9794
727.1	13.75	1.353	A₁	0.9794
724.4	13.8	0	A₂	0.9794
714.4	14	5.226	B₁	0.9794
713.7	14.01	0.0824	B₂	0.9794
701.5	14.26	0.1569	A₁	0.9794
697.1	14.35	0	A₂	0.9794
693.5	14.42	1.383	B₁	0.9794
683	14.64	0.3656	A₁	0.9794
660.7	15.14	0	A₂	0.9794
652.7	15.32	0.3369	B₁	0.9794
649.6	15.39	0.129	B₂	0.9794
645.3	15.5	1.311	B₂	0.9794
636.5	15.71	0.4726	A₁	0.9794
627.3	15.94	2.27	A₁	0.9794
614.8	16.27	0.0013	A₁	0.9794
614.5	16.27	1.954	B₂	0.9794
611.9	16.34	0.5191	B₁	0.9794
605	16.53	0	A₂	0.9794
600.4	16.66	0	A₂	0.9794
599.6	16.68	7.861	B₁	0.9794
599.1	16.69	0.045	B₁	0.9794
590.8	16.93	0.0377	B₂	0.9794
587.1	17.03	0.1118	A₁	0.9794
586.9	17.04	0	A₂	0.9794
583.4	17.14	0.6393	B₁	0.9794
576.3	17.35	0	A₂	0.9794
569.6	17.56	4.953	B₁	0.9794
563	17.76	0.0052	B₁	0.9794
562	17.79	0	A₂	0.9794
559.8	17.86	0.0642	B₂	0.9794
558	17.92	4.442	B₁	0.9794
552.5	18.1	0.5151	B₂	0.9794
551.9	18.12	0	A₂	0.9794
541.7	18.46	0.0777	A₁	0.9794
531.3	18.82	0.6447	A₁	0.9794
530.6	18.85	0.0009	B₁	0.9794
521.7	19.17	0	B₂	0.9794
513	19.49	0.6031	B₂	0.9794
485.9	20.58	1.29	B₂	0.9794
485.6	20.59	0	A₂	0.9794
480.7	20.8	2.818	A₁	0.9794
479.6	20.85	0.0043	A₁	0.9794
464.5	21.53	0.2171	B₂	0.9794
453.3	22.06	0.0055	B₁	0.9794
445.1	22.47	0	A₂	0.9794
441.8	22.63	0.043	A₁	0.9794
413.6	24.18	0.0036	B₂	0.9794
407.9	24.52	0.0631	B₁	0.9794
399.5	25.03	0.4167	A₁	0.9794
396.6	25.22	0	A₂	0.9794
396.5	25.22	1.093	B₁	0.9794
390.1	25.64	0	A₂	0.9794
379.8	26.33	0.3712	B₁	0.9794
370.9	26.96	0.0622	A₁	0.9794
369.9	27.04	0.0433	B₁	0.9794
361.9	27.63	0	A₂	0.9794
345.4	28.95	0.0172	B₁	0.9794
342.2	29.23	0.8793	B₂	0.9794
328.6	30.44	0	A₂	0.9794
328	30.49	0.0217	B₁	0.9794
324.6	30.81	0.1867	B₂	0.9794
309	32.36	0.0624	A₁	0.9794
297.1	33.66	0	A₂	0.9794
294.9	33.91	0.0007	B₁	0.9794
272.4	36.71	5.748	A₁	0.9794
263.5	37.95	0.2671	B₁	0.9794
250.8	39.88	0	A₂	0.9794
243.1	41.14	0.1887	B₂	0.9794
234.7	42.61	0	A₂	0.9794
230.9	43.31	0.005	A₁	0.9794
230.5	43.39	3.552	B₁	0.9794
216.9	46.1	0.4222	B₁	0.9794
216.5	46.19	5.065	B₂	0.9794
188.8	52.97	0	A₂	0.9794
175.2	57.07	0.6818	B₁	0.9794
144	69.43	0.0111	B₁	0.9794
134.5	74.37	0	A₂	0.9794
120.6	82.9	0	A₂	0.9794
116.4	85.88	0.0164	B₁	0.9794
85.34	117.2	0.0997	B₁	0.9794
71.04	140.8	0	A₂	0.9794
51.78	193.1	1.551	B₁	0.9794
38.54	259.4	0	A₂	0.9794
32.76	305.2	0.107	B₁	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