NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3145	3.18	5.7	A	0.9597
3144	3.18	17.9	A	0.9597
3115	3.21	49.95	A	0.9597
3113	3.213	46.35	A	0.9597
3111	3.214	29.72	A	0.9597
3110	3.215	36.51	A	0.9597
3110	3.216	33.71	A	0.9597
3108	3.217	5.17	A	0.9597
3099	3.227	18.11	A	0.9597
3099	3.227	4.181	A	0.9597
3095	3.231	1.411	A	0.9597
3095	3.231	11.18	A	0.9597
3093	3.233	7.639	A	0.9597
3092	3.234	2.715	A	0.9597
3090	3.236	2.335	A	0.9597
3089	3.237	0.9593	A	0.9597
3084	3.242	7.31	A	0.9597
3084	3.243	2.537	A	0.9597
3073	3.254	37.47	A	0.9597
3073	3.254	49.88	A	0.9597
3064	3.264	32.33	A	0.9597
3063	3.264	32.42	A	0.9597
3063	3.265	16.82	A	0.9597
3063	3.265	6.461	A	0.9597
3059	3.269	0.5843	A	0.9597
3059	3.269	0.8254	A	0.9597
1615	6.191	1.042	A	0.9691
1615	6.192	0.6826	A	0.9691
1606	6.226	1.1	A	0.9691
1605	6.232	10.38	A	0.9691
1604	6.234	3.799	A	0.9691
1602	6.241	9.377	A	0.9691
1600	6.251	7.356	A	0.9691
1599	6.253	36.41	A	0.9691
1598	6.257	2.472	A	0.9691
1594	6.273	11.27	A	0.9691
1591	6.284	3.864	A	0.9691
1590	6.287	1.058	A	0.9691
1585	6.308	0.73	A	0.9691
1583	6.318	0.2492	A	0.9691
1580	6.329	0.6179	A	0.9691
1564	6.394	1.062	A	0.9691
1549	6.455	0.2555	A	0.9691
1545	6.474	6.154	A	0.9691
1531	6.532	3.799	A	0.9691
1521	6.575	4.754	A	0.9691
1501	6.66	2.468	A	0.9691
1499	6.672	2.679	A	0.9691
1493	6.698	0.9517	A	0.9691
1493	6.699	6.084	A	0.9691
1483	6.743	5.807	A	0.9691
1479	6.76	4.533	A	0.9691
1471	6.799	1.518	A	0.9691
1466	6.823	23.05	A	0.9691
1463	6.835	6.458	A	0.9691
1453	6.884	8.503	A	0.9691
1442	6.934	3.744	A	0.9691
1435	6.971	36.53	A	0.9691
1425	7.017	2.685	A	0.9691
1416	7.06	2.102	A	0.9691
1402	7.132	54.8	A	0.9691
1398	7.151	30.62	A	0.9691
1394	7.175	1.767	A	0.9691
1383	7.233	22.17	A	0.9691
1374	7.279	11.27	A	0.9691
1370	7.301	6.35	A	0.9691
1363	7.336	2.217	A	0.9691
1357	7.37	2.086	A	0.9691
1354	7.385	0.2021	A	0.9691
1351	7.403	0.9368	A	0.9691
1344	7.442	0.8908	A	0.9691
1342	7.454	2.238	A	0.9691
1336	7.485	0.0114	A	0.9691
1336	7.488	2.542	A	0.9691
1330	7.519	2.238	A	0.9691
1328	7.529	2.392	A	0.9691
1323	7.558	7.971	A	0.9691
1318	7.586	8.765	A	0.9691
1315	7.602	1.815	A	0.9691
1307	7.651	7.912	A	0.9691
1301	7.685	3.465	A	0.9691
1299	7.696	0.1903	A	0.9691
1296	7.719	0.4383	A	0.9691
1281	7.805	1.189	A	0.9691
1276	7.836	0.731	A	0.9691
1269	7.883	5.078	A	0.9691
1263	7.919	8.163	A	0.9691
1258	7.952	0.1071	A	0.9691
1254	7.973	2.22	A	0.9691
1250	8.001	1.327	A	0.9691
1240	8.068	0.1904	A	0.9691
1238	8.08	1.976	A	0.9691
1236	8.092	0.6639	A	0.9691
1229	8.136	1.732	A	0.9691
1212	8.25	0.5115	A	0.9691
1209	8.274	2.865	A	0.9691
1205	8.296	0.3921	A	0.9691
1191	8.395	0.1194	A	0.9691
1181	8.465	1.326	A	0.9691
1171	8.537	2.885	A	0.9691
1170	8.544	0.1989	A	0.9691
1169	8.556	1.8	A	0.9691
1159	8.628	0.3272	A	0.9691
1144	8.744	1.946	A	0.9691
1137	8.799	0.1475	A	0.9691
1130	8.852	5.126	A	0.9691
1124	8.899	2.555	A	0.9691
1113	8.985	2.875	A	0.9691
1112	8.994	3.326	A	0.9691
1107	9.037	4.066	A	0.9691
1101	9.081	0.068	A	0.9691
1095	9.133	0.9224	A	0.9691
1079	9.268	0.1677	A	0.9691
1075	9.306	1.897	A	0.9794
1071	9.335	0.3897	A	0.9794
1066	9.38	8.636	A	0.9794
1058	9.453	0.2634	A	0.9794
1044	9.576	0.2244	A	0.9794
1033	9.681	1.024	A	0.9794
1008	9.925	0.0583	A	0.9794
1006	9.937	1.642	A	0.9794
990.4	10.1	1.16	A	0.9794
957.7	10.44	0.0083	A	0.9794
956.4	10.46	0.0054	A	0.9794
943.6	10.6	0.5787	A	0.9794
943.4	10.6	0.4227	A	0.9794
942	10.62	0.0218	A	0.9794
938.8	10.65	0.519	A	0.9794
934.1	10.71	0.0256	A	0.9794
919.8	10.87	0.0834	A	0.9794
913.8	10.94	0.9718	A	0.9794
913.1	10.95	0.8077	A	0.9794
907	11.03	0.0298	A	0.9794
896.7	11.15	0.6521	A	0.9794
885.3	11.3	1.445	A	0.9794
875.7	11.42	0.0489	A	0.9794
873.8	11.44	0.0197	A	0.9794
868.1	11.52	0.0322	A	0.9794
861.6	11.61	2.939	A	0.9794
860.7	11.62	1.198	A	0.9794
859.2	11.64	0.2161	A	0.9794
851.9	11.74	0.0427	A	0.9794
845.9	11.82	0.1449	A	0.9794
844.8	11.84	0.187	A	0.9794
816.7	12.24	3.054	A	0.9794
813	12.3	21.85	A	0.9794
807.6	12.38	0.993	A	0.9794
801.7	12.47	0.2653	A	0.9794
800.8	12.49	1.802	A	0.9794
796.6	12.55	0.2681	A	0.9794
794	12.59	57.26	A	0.9794
791.3	12.64	9.699	A	0.9794
790.4	12.65	23.79	A	0.9794
783.9	12.76	0.1979	A	0.9794
783	12.77	51.73	A	0.9794
767.5	13.03	3.122	A	0.9794
757.1	13.21	31.46	A	0.9794
753.6	13.27	40.35	A	0.9794
747	13.39	33.65	A	0.9794
746.4	13.4	0.4507	A	0.9794
742.5	13.47	18.36	A	0.9794
735.6	13.59	1.37	A	0.9794
731.8	13.66	0.1443	A	0.9794
730.3	13.69	1.173	A	0.9794
728.2	13.73	3.078	A	0.9794
725.9	13.78	0.2904	A	0.9794
725.2	13.79	0.7712	A	0.9794
720.6	13.88	1.734	A	0.9794
712	14.04	0.2897	A	0.9794
699.9	14.29	0.1116	A	0.9794
691.8	14.45	1.921	A	0.9794
691.4	14.46	2.157	A	0.9794
684	14.62	2.06	A	0.9794
683.6	14.63	0.2381	A	0.9794
665.6	15.02	0.0862	A	0.9794
664.7	15.04	1.344	A	0.9794
660.2	15.15	2.238	A	0.9794
646.1	15.48	0.099	A	0.9794
637	15.7	3.301	A	0.9794
633.8	15.78	0.333	A	0.9794
630.5	15.86	15.07	A	0.9794
623.8	16.03	1.761	A	0.9794
619.5	16.14	0.2204	A	0.9794
617.6	16.19	0.3631	A	0.9794
613.1	16.31	0.3053	A	0.9794
612.1	16.34	0.495	A	0.9794
604.4	16.55	2.187	A	0.9794
593.2	16.86	0.5537	A	0.9794
586.5	17.05	0.0762	A	0.9794
575.9	17.36	0.0219	A	0.9794
573.6	17.43	0.1336	A	0.9794
562.9	17.76	11	A	0.9794
559.2	17.88	2.513	A	0.9794
551.6	18.13	10.13	A	0.9794
545.5	18.33	1.113	A	0.9794
542.9	18.42	0.3966	A	0.9794
530.9	18.83	0.7275	A	0.9794
528.9	18.91	1.774	A	0.9794
520.6	19.21	0.2011	A	0.9794
511.3	19.56	0.3806	A	0.9794
508.5	19.67	0.2837	A	0.9794
491.6	20.34	0.0428	A	0.9794
490.2	20.4	1.991	A	0.9794
487	20.53	2.574	A	0.9794
482.6	20.72	0.0954	A	0.9794
471.5	21.21	0.2149	A	0.9794
465.6	21.48	1.385	A	0.9794
459.2	21.78	0.2651	A	0.9794
455.6	21.95	0.0728	A	0.9794
445.5	22.45	0.8411	A	0.9794
439.4	22.76	2.131	A	0.9794
422.9	23.65	0.2708	A	0.9794
410.1	24.39	0.4419	A	0.9794
406.8	24.58	0.0598	A	0.9794
389.3	25.69	0.649	A	0.9794
383.3	26.09	0.0178	A	0.9794
366	27.32	0.2138	A	0.9794
347.8	28.75	0.0577	A	0.9794
344.9	29	0.0094	A	0.9794
339.7	29.44	0.4077	A	0.9794
335.6	29.8	0.0638	A	0.9794
326.7	30.61	0.0822	A	0.9794
317.1	31.53	0.3173	A	0.9794
304.7	32.82	0.3061	A	0.9794
300.8	33.25	0.1301	A	0.9794
299	33.44	0.2298	A	0.9794
288.1	34.71	0.2704	A	0.9794
278.7	35.89	0.1722	A	0.9794
269.8	37.06	0.0376	A	0.9794
256.3	39.01	0.1194	A	0.9794
234.9	42.58	0.1338	A	0.9794
228.5	43.77	0.0205	A	0.9794
205.4	48.69	0.0148	A	0.9794
183	54.66	0.1296	A	0.9794
173.5	57.63	0.3711	A	0.9794
159.6	62.66	0.4342	A	0.9794
138.6	72.17	0.0522	A	0.9794
133.6	74.87	0.0143	A	0.9794
127	78.76	0.6985	A	0.9794
122.1	81.87	0.6904	A	0.9794
117.5	85.07	0.6573	A	0.9794
110	90.91	0.2154	A	0.9794
84.09	118.9	0.1234	A	0.9794
77.24	129.5	0.0735	A	0.9794
71.26	140.3	0.1117	A	0.9794
65.06	153.7	0.3868	A	0.9794
52.48	190.5	0.343	A	0.9794
31.02	322.4	0.0411	A	0.9794
21.78	459.1	0.0366	A	0.9794
9.595	1042	0.0001	A	0.9794
6.704	1492	0.0024	A	0.9794
5.015	1994	0.001	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