NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3112	3.214	0.5423	A₁	0.9597
3111	3.214	26.32	B₂	0.9597
3109	3.217	18.25	B₁	0.9597
3108	3.218	0	A₂	0.9597
3094	3.232	0.6974	A₁	0.9597
3094	3.232	265.3	B₁	0.9597
3091	3.235	0.0651	A₁	0.9597
3090	3.236	1.043	B₂	0.9597
3088	3.238	33.67	B₁	0.9597
3087	3.239	0	A₂	0.9597
3083	3.243	20.88	B₂	0.9597
3083	3.243	0	A₂	0.9597
3077	3.25	0.2879	A₁	0.9597
3077	3.25	9.971	B₂	0.9597
3070	3.257	0.0538	A₁	0.9597
3070	3.257	42.18	B₁	0.9597
3067	3.26	7.182	B₂	0.9597
3067	3.26	0	A₂	0.9597
3062	3.266	0.0174	A₁	0.9597
3062	3.266	31.01	B₁	0.9597
3060	3.268	10.64	B₂	0.9597
3060	3.268	0	A₂	0.9597
1611	6.207	44.77	B₂	0.9691
1610	6.211	0	A₂	0.9691
1597	6.261	19.61	B₂	0.9691
1596	6.266	3.856	A₁	0.9691
1588	6.299	0	A₂	0.9691
1571	6.363	2.283	B₂	0.9691
1563	6.398	1.217	B₂	0.9691
1561	6.406	102.3	B₁	0.9691
1561	6.407	0	A₂	0.9691
1551	6.447	1.803	A₁	0.9691
1536	6.51	2999	B₁	0.9691
1531	6.533	0	A₂	0.9691
1526	6.552	0.5082	A₁	0.9691
1513	6.61	3345	B₁	0.9691
1493	6.696	0.522	A₁	0.9691
1485	6.736	0	A₂	0.9691
1475	6.778	910.9	B₁	0.9691
1464	6.829	0.9026	A₁	0.9691
1461	6.846	75.61	B₁	0.9691
1453	6.88	1.496	B₂	0.9691
1439	6.947	0	A₂	0.9691
1436	6.964	22.34	B₁	0.9691
1412	7.082	0.0678	A₁	0.9691
1400	7.144	12.34	B₂	0.9691
1393	7.176	0.001	A₁	0.9691
1385	7.22	131.4	B₁	0.9691
1380	7.244	2.683	A₁	0.9691
1367	7.314	4497	B₁	0.9691
1363	7.339	0	A₂	0.9691
1358	7.362	4987	B₁	0.9691
1354	7.388	0.7307	B₂	0.9691
1349	7.414	2.484	A₁	0.9691
1320	7.576	0	A₂	0.9691
1316	7.6	236.2	B₁	0.9691
1302	7.678	0	A₂	0.9691
1302	7.68	6.454	A₁	0.9691
1298	7.702	1.277	B₂	0.9691
1284	7.79	88.71	B₁	0.9691
1281	7.807	0	A₂	0.9691
1275	7.845	24.29	B₂	0.9691
1273	7.854	0.679	A₁	0.9691
1269	7.878	0	A₂	0.9691
1262	7.922	0.0209	B₂	0.9691
1258	7.95	0.0521	A₁	0.9691
1243	8.046	7.79	B₂	0.9691
1241	8.058	4190	B₁	0.9691
1217	8.22	0	A₂	0.9691
1201	8.328	0	A₂	0.9691
1193	8.383	196.7	B₁	0.9691
1189	8.409	3.509	B₂	0.9691
1181	8.465	0	A₂	0.9691
1181	8.471	1.593	A₁	0.9691
1174	8.52	31.67	B₁	0.9691
1159	8.625	0.0535	A₁	0.9691
1152	8.679	1368	B₁	0.9691
1123	8.909	0	A₂	0.9691
1122	8.911	0.1467	B₂	0.9691
1117	8.953	5.115	B₂	0.9691
1103	9.068	0.1449	A₁	0.9691
1087	9.2	60.74	B₁	0.9691
1083	9.237	0	A₂	0.9794
1038	9.638	0.098	A₁	0.9794
1026	9.744	0.0013	A₁	0.9794
1026	9.746	47.46	B₁	0.9794
992.2	10.08	0.0053	B₂	0.9794
988.1	10.12	0.0001	B₂	0.9794
988.1	10.12	0	A₂	0.9794
964.8	10.36	0.0113	B₂	0.9794
963.1	10.38	1.902	A₁	0.9794
956.9	10.45	0.1797	B₁	0.9794
956.8	10.45	7.795	A₁	0.9794
940.6	10.63	0.511	B₂	0.9794
916.9	10.91	0	A₂	0.9794
915.9	10.92	0.0396	B₂	0.9794
909.2	11	12.04	B₁	0.9794
907.2	11.02	96.76	A₁	0.9794
907.1	11.02	0	A₂	0.9794
906.7	11.03	1.034	B₂	0.9794
894.5	11.18	9.527	B₁	0.9794
891.1	11.22	0	A₂	0.9794
880.2	11.36	2.437	B₁	0.9794
878	11.39	0.1358	B₂	0.9794
874	11.44	0	A₂	0.9794
855	11.7	2.708	A₁	0.9794
852.8	11.73	6.414	B₁	0.9794
847.7	11.8	0.0164	B₂	0.9794
846	11.82	0	A₂	0.9794
845.1	11.83	0.1248	A₁	0.9794
820.1	12.19	0.0023	B₂	0.9794
808.1	12.37	0	A₂	0.9794
797.5	12.54	45.73	A₁	0.9794
779.4	12.83	175.2	B₁	0.9794
768.2	13.02	0.0886	A₁	0.9794
762.1	13.12	2.435	B₂	0.9794
758.4	13.18	59.18	B₁	0.9794
757.3	13.21	0.0874	A₁	0.9794
753.4	13.27	0	A₂	0.9794
753	13.28	0.1364	B₂	0.9794
749.8	13.34	83.41	A₁	0.9794
749.7	13.34	1.829	B₁	0.9794
739.9	13.52	0.2861	B₂	0.9794
734.2	13.62	0	A₂	0.9794
720.7	13.88	0.1588	B₂	0.9794
712	14.04	14.7	A₁	0.9794
710	14.08	0	A₂	0.9794
673.9	14.84	0.0053	B₂	0.9794
669.1	14.95	0	A₂	0.9794
648.2	15.43	0.037	A₁	0.9794
645.1	15.5	0.0027	B₂	0.9794
628.2	15.92	36.64	B₁	0.9794
621.7	16.08	0	A₂	0.9794
619.4	16.14	0.0181	A₁	0.9794
611.3	16.36	33.21	B₁	0.9794
604.3	16.55	151.4	B₁	0.9794
561.5	17.81	0.1635	B₂	0.9794
550	18.18	0	A₂	0.9794
540.9	18.49	0	A₂	0.9794
537.8	18.59	0.0096	B₂	0.9794
526.3	19	0.0002	B₂	0.9794
508.3	19.67	364.7	B₁	0.9794
507.2	19.72	0.1838	B₂	0.9794
504.8	19.81	0	A₂	0.9794
502.1	19.92	0.0963	A₁	0.9794
496.5	20.14	0.0789	A₁	0.9794
466.3	21.44	0.1542	B₁	0.9794
465.5	21.48	14.87	A₁	0.9794
447.1	22.37	7.435	A₁	0.9794
445.4	22.45	1.714	B₁	0.9794
432.8	23.11	0	A₂	0.9794
413	24.21	0.5726	A₁	0.9794
411.2	24.32	26.65	B₁	0.9794
409.3	24.43	1.244	A₁	0.9794
392.1	25.5	7.441	B₁	0.9794
384.6	26	0.0439	B₂	0.9794
381.7	26.2	0	A₂	0.9794
355.8	28.11	0.0326	B₂	0.9794
339.2	29.48	0.0835	A₁	0.9794
306.3	32.64	2.376	B₁	0.9794
304.8	32.81	0	A₂	0.9794
279	35.84	0.0113	B₂	0.9794
270.3	37	19.27	B₁	0.9794
253.7	39.42	0	A₂	0.9794
219.1	45.64	0.7988	B₂	0.9794
210.1	47.59	2.837	A₁	0.9794
185.4	53.93	0.7159	B₁	0.9794
173.2	57.73	0	A₂	0.9794
170.5	58.66	0.0554	A₁	0.9794
149	67.12	0.0323	B₂	0.9794
133	75.18	0	A₂	0.9794
119.6	83.59	0.2689	A₁	0.9794
112.7	88.74	0	A₂	0.9794
107.9	92.65	0.0838	B₁	0.9794
67.41	148.3	0.1408	B₂	0.9794
56.02	178.5	1.132	A₁	0.9794
41.58	240.5	0.0066	B₂	0.9794
40.2	248.8	0.0144	B₁	0.9794
31.38	318.7	0	A₂	0.9794
10.48	953.9	0.2251	A₁	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