NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3141	3.184	3.201	A	0.9597
3137	3.188	21.43	A	0.9597
3137	3.188	24.95	A	0.9597
3121	3.204	22.58	A	0.9597
3114	3.211	59.52	A	0.9597
3111	3.214	34.18	A	0.9597
3111	3.215	27.55	A	0.9597
3109	3.217	47.75	A	0.9597
3106	3.22	1.714	A	0.9597
3097	3.229	4.933	A	0.9597
3096	3.23	14.12	A	0.9597
3095	3.231	3.347	A	0.9597
3093	3.233	19.5	A	0.9597
3092	3.234	4.462	A	0.9597
3092	3.234	15.59	A	0.9597
3090	3.236	18.63	A	0.9597
3088	3.238	4.691	A	0.9597
3085	3.242	3.568	A	0.9597
3084	3.243	10.59	A	0.9597
3083	3.244	2.277	A	0.9597
3074	3.253	36.45	A	0.9597
3073	3.254	19.36	A	0.9597
3073	3.254	30.52	A	0.9597
3072	3.255	56.93	A	0.9597
3072	3.255	38.08	A	0.9597
3059	3.269	0.6755	A	0.9597
3059	3.269	0.5912	A	0.9597
3059	3.269	2.252	A	0.9597
3059	3.269	0.9066	A	0.9597
3058	3.27	0.5885	A	0.9597
1620	6.171	0.0016	A	0.9691
1616	6.187	0.144	A	0.9691
1616	6.189	0.1212	A	0.9691
1616	6.19	0.1923	A	0.9691
1612	6.202	1.099	A	0.9691
1611	6.207	0.261	A	0.9691
1609	6.215	0.1432	A	0.9691
1607	6.222	2.285	A	0.9691
1601	6.245	0.7827	A	0.9691
1591	6.287	0.5036	A	0.9691
1589	6.294	0.4092	A	0.9691
1584	6.314	0.0726	A	0.9691
1582	6.322	0.0036	A	0.9691
1578	6.338	0.1374	A	0.9691
1573	6.358	0.2821	A	0.9691
1563	6.398	0.1485	A	0.9691
1553	6.441	0.0088	A	0.9691
1549	6.458	2.294	A	0.9691
1542	6.487	3.322	A	0.9691
1523	6.567	11.76	A	0.9691
1518	6.589	2.602	A	0.9691
1504	6.649	29.2	A	0.9691
1498	6.675	42.09	A	0.9691
1492	6.702	1.044	A	0.9691
1482	6.75	43.63	A	0.9691
1477	6.77	37.92	A	0.9691
1470	6.803	0.9593	A	0.9691
1469	6.808	1.557	A	0.9691
1456	6.868	6.928	A	0.9691
1451	6.893	0.812	A	0.9691
1449	6.901	0.0584	A	0.9691
1445	6.92	8.664	A	0.9691
1438	6.954	12.82	A	0.9691
1438	6.955	6.367	A	0.9691
1434	6.971	59.57	A	0.9691
1412	7.08	4.534	A	0.9691
1401	7.137	22	A	0.9691
1382	7.237	35.43	A	0.9691
1380	7.248	14.63	A	0.9691
1375	7.272	0.2125	A	0.9691
1369	7.306	0.5476	A	0.9691
1352	7.394	0.8674	A	0.9691
1344	7.438	3.68	A	0.9691
1340	7.46	1.694	A	0.9691
1340	7.462	2.169	A	0.9691
1334	7.494	1.02	A	0.9691
1333	7.5	0.0634	A	0.9691
1331	7.515	1.634	A	0.9691
1330	7.517	3.825	A	0.9691
1327	7.537	1.449	A	0.9691
1323	7.558	0.2138	A	0.9691
1320	7.577	0.279	A	0.9691
1312	7.619	0.7817	A	0.9691
1312	7.622	1.011	A	0.9691
1309	7.641	3.422	A	0.9691
1305	7.665	2.582	A	0.9691
1294	7.73	7.052	A	0.9691
1286	7.773	0.1757	A	0.9691
1279	7.818	3.788	A	0.9691
1276	7.835	3.112	A	0.9691
1259	7.943	0.1955	A	0.9691
1257	7.957	0.6484	A	0.9691
1252	7.985	0.0954	A	0.9691
1252	7.99	6.539	A	0.9691
1243	8.043	3.183	A	0.9691
1240	8.065	2.518	A	0.9691
1236	8.091	3.09	A	0.9691
1229	8.136	0.5274	A	0.9691
1221	8.19	3.413	A	0.9691
1214	8.235	1.165	A	0.9691
1212	8.253	0.4092	A	0.9691
1198	8.349	1.449	A	0.9691
1177	8.495	0.9844	A	0.9691
1176	8.504	2.253	A	0.9691
1172	8.531	0.5515	A	0.9691
1169	8.552	0.0024	A	0.9691
1168	8.565	0.4264	A	0.9691
1166	8.578	0.0291	A	0.9691
1158	8.635	1.492	A	0.9691
1153	8.672	1.101	A	0.9691
1130	8.848	0.0655	A	0.9691
1128	8.869	0.2751	A	0.9691
1125	8.888	0.0976	A	0.9691
1119	8.938	0.0056	A	0.9691
1107	9.031	0.0507	A	0.9691
1095	9.13	0.0021	A	0.9691
1080	9.261	1.72	A	0.9794
1074	9.311	2.187	A	0.9794
1071	9.34	6.061	A	0.9794
1070	9.347	0.7021	A	0.9794
1067	9.376	4.078	A	0.9794
1063	9.405	1.198	A	0.9794
1058	9.451	3.93	A	0.9794
1054	9.491	3.127	A	0.9794
1035	9.663	0.7535	A	0.9794
1007	9.93	0.1345	A	0.9794
1005	9.946	1.54	A	0.9794
1002	9.985	1.396	A	0.9794
997.3	10.03	0.0076	A	0.9794
991.1	10.09	0.0062	A	0.9794
958.9	10.43	0.0004	A	0.9794
958.2	10.44	0.0002	A	0.9794
956.8	10.45	0.0008	A	0.9794
954.7	10.47	0.0052	A	0.9794
952.8	10.5	0.0016	A	0.9794
926.6	10.79	0.0003	A	0.9794
923	10.83	0.6051	A	0.9794
920.4	10.86	0.3472	A	0.9794
919.7	10.87	2.053	A	0.9794
914	10.94	0.8668	A	0.9794
906.7	11.03	0.1061	A	0.9794
906.2	11.03	0.3171	A	0.9794
897	11.15	1.157	A	0.9794
889.2	11.25	0.4035	A	0.9794
889.1	11.25	0.0578	A	0.9794
873.3	11.45	1.084	A	0.9794
859	11.64	0.6357	A	0.9794
854.4	11.7	1.296	A	0.9794
852.7	11.73	1.268	A	0.9794
849.8	11.77	2.439	A	0.9794
845.1	11.83	0.0579	A	0.9794
844.6	11.84	0.3939	A	0.9794
841.1	11.89	2.798	A	0.9794
834	11.99	0.5846	A	0.9794
820.9	12.18	0.9689	A	0.9794
812.3	12.31	43.57	A	0.9794
805.4	12.42	29.57	A	0.9794
799.7	12.51	13.48	A	0.9794
796.1	12.56	6.318	A	0.9794
784.6	12.75	3.791	A	0.9794
781.3	12.8	0.4731	A	0.9794
771.2	12.97	0.2914	A	0.9794
769.9	12.99	0.9194	A	0.9794
768.2	13.02	3.317	A	0.9794
761.6	13.13	0.0237	A	0.9794
761	13.14	2.619	A	0.9794
757.6	13.2	0.6334	A	0.9794
754.6	13.25	79.23	A	0.9794
754.2	13.26	21.58	A	0.9794
752.3	13.29	71.56	A	0.9794
746.4	13.4	0.2935	A	0.9794
741.7	13.48	27.48	A	0.9794
731.3	13.67	0.2207	A	0.9794
730.7	13.69	0.1845	A	0.9794
727.1	13.75	1.654	A	0.9794
719.6	13.9	0.0583	A	0.9794
716	13.97	5.437	A	0.9794
713.9	14.01	8.605	A	0.9794
702.6	14.23	1.107	A	0.9794
702.1	14.24	0.5567	A	0.9794
701.2	14.26	0.4431	A	0.9794
697.4	14.34	5.47	A	0.9794
696.2	14.36	1.772	A	0.9794
692.4	14.44	6.89	A	0.9794
679	14.73	0.7145	A	0.9794
666.6	15	0.3037	A	0.9794
657.4	15.21	0.4292	A	0.9794
649.9	15.39	3.038	A	0.9794
646.7	15.46	2.396	A	0.9794
639.1	15.65	2.475	A	0.9794
635.2	15.74	0.459	A	0.9794
630.2	15.87	1.685	A	0.9794
620.6	16.11	4.968	A	0.9794
618.8	16.16	1.873	A	0.9794
612.4	16.33	0.0669	A	0.9794
604.8	16.53	2.045	A	0.9794
598.5	16.71	0.0581	A	0.9794
590.9	16.92	0.0529	A	0.9794
588.6	16.99	0.3624	A	0.9794
574.6	17.4	3.866	A	0.9794
560.2	17.85	0.1291	A	0.9794
555.5	18	0.8181	A	0.9794
554.9	18.02	0.0993	A	0.9794
543.4	18.4	7.691	A	0.9794
538.3	18.58	0.2706	A	0.9794
536.7	18.63	0.3169	A	0.9794
529.6	18.88	0.2585	A	0.9794
512.3	19.52	5.045	A	0.9794
500.7	19.97	1.851	A	0.9794
487.2	20.53	0.3022	A	0.9794
486.4	20.56	1.584	A	0.9794
477.9	20.92	0.1785	A	0.9794
474.2	21.09	0.1659	A	0.9794
473.5	21.12	0.0117	A	0.9794
471.3	21.22	0.5485	A	0.9794
458.7	21.8	0.3528	A	0.9794
457.9	21.84	1.233	A	0.9794
443.9	22.53	0.3484	A	0.9794
434	23.04	2.355	A	0.9794
430.1	23.25	5.75	A	0.9794
428.6	23.33	2.14	A	0.9794
421.1	23.75	1.153	A	0.9794
416.8	23.99	2.719	A	0.9794
410.7	24.35	0.8791	A	0.9794
408.3	24.49	1.081	A	0.9794
404.6	24.71	0.9394	A	0.9794
398.7	25.08	0.0154	A	0.9794
355.3	28.14	0.1147	A	0.9794
332.4	30.08	0.5148	A	0.9794
323.3	30.93	0.0013	A	0.9794
314	31.85	0.0027	A	0.9794
309.3	32.33	0.0207	A	0.9794
298.8	33.47	0.124	A	0.9794
295.9	33.79	0.0057	A	0.9794
292.8	34.15	0.0133	A	0.9794
285.7	35.01	0.2642	A	0.9794
281.6	35.52	0.2235	A	0.9794
272.4	36.71	0.0403	A	0.9794
268.4	37.26	0.0814	A	0.9794
234.8	42.59	0.213	A	0.9794
220	45.45	0.0365	A	0.9794
205.8	48.59	0.5615	A	0.9794
190	52.62	0.0893	A	0.9794
161.1	62.06	0.0147	A	0.9794
160.5	62.3	0.0635	A	0.9794
154.8	64.62	0.0017	A	0.9794
146.9	68.06	0.0065	A	0.9794
134.4	74.41	0.116	A	0.9794
112.8	88.69	1.608	A	0.9794
109.9	90.98	0.2157	A	0.9794
99.34	100.7	0.1	A	0.9794
92.35	108.3	0.1214	A	0.9794
75.79	131.9	0.1822	A	0.9794
71.37	140.1	0.0006	A	0.9794
69.7	143.5	0.0217	A	0.9794
57.88	172.8	0.4738	A	0.9794
49.31	202.8	0.0111	A	0.9794
37.74	265	0.0114	A	0.9794
32.92	303.8	0.0375	A	0.9794
27.26	366.8	0.0718	A	0.9794
26.99	370.5	0.0004	A	0.9794
14.96	668.6	0.0286	A	0.9794
4.982	2007	0.002	A	0.9794
3.84	2604	0.0006	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