NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3111	3.214	11.91	A	0.9595
3101	3.225	4.364	A	0.9595
3095	3.231	41.45	A	0.9595
3085	3.241	34.48	A	0.9595
3083	3.243	58.71	A	0.9595
3083	3.244	34.59	A	0.9595
3080	3.247	35.63	A	0.9595
3075	3.252	37.93	A	0.9595
3068	3.259	36.77	A	0.9595
3067	3.261	4.584	A	0.9595
3062	3.266	21.47	A	0.9595
3061	3.267	7.483	A	0.9595
3057	3.271	19.43	A	0.9595
3057	3.272	3.136	A	0.9595
3053	3.276	1.69	A	0.9595
3053	3.276	0.2577	A	0.9595
3050	3.278	1.264	A	0.9595
3049	3.28	6.879	A	0.9595
3046	3.283	5.928	A	0.9595
1604	6.235	3.372	A	0.9523
1589	6.293	1.055	A	0.9523
1583	6.317	4.301	A	0.9523
1570	6.369	3.545	A	0.9523
1554	6.436	2.966	A	0.9523
1535	6.516	1.596	A	0.9523
1533	6.523	3.735	A	0.9523
1526	6.555	1.272	A	0.9523
1516	6.596	7.509	A	0.9523
1515	6.602	1.838	A	0.9523
1497	6.679	21.2	A	0.9523
1481	6.752	2.401	A	0.9523
1474	6.785	6.453	A	0.9523
1466	6.821	1.289	A	0.9523
1453	6.883	1.139	A	0.9523
1435	6.967	1.491	A	0.9523
1427	7.007	4.126	A	0.9523
1424	7.02	0.5749	A	0.9523
1418	7.054	1.555	A	0.9523
1390	7.194	1.231	A	0.9523
1381	7.241	0.0328	A	0.9523
1371	7.297	0.4315	A	0.9523
1357	7.37	2.642	A	0.9523
1347	7.421	0.2638	A	0.9523
1342	7.452	0.3981	A	0.9523
1329	7.527	4.851	A	0.9523
1322	7.562	3.177	A	0.9523
1319	7.583	1.434	A	0.9523
1300	7.694	0.7192	A	0.9523
1292	7.739	0.6426	A	0.9523
1282	7.799	1.644	A	0.9523
1263	7.915	4.25	A	0.9523
1256	7.964	0.2461	A	0.9523
1249	8.006	2.765	A	0.9523
1245	8.032	1.433	A	0.9523
1223	8.177	4.91	A	0.9523
1223	8.178	4.393	A	0.9523
1206	8.294	1.689	A	0.9523
1196	8.358	1.665	A	0.9523
1190	8.405	1.761	A	0.9523
1184	8.444	5.929	A	0.9523
1181	8.468	0.0699	A	0.9523
1169	8.552	2.503	A	0.9523
1168	8.56	4.908	A	0.9523
1161	8.616	4.075	A	0.9523
1153	8.672	1.01	A	0.9523
1141	8.767	0.9538	A	0.9523
1122	8.911	1.4	A	0.9523
1087	9.202	0.1467	A	0.9523
1072	9.325	0.3154	A	0.9523
1063	9.407	2.3	A	0.9523
1031	9.697	4.31	A	0.9563
1007	9.929	1.909	A	0.9563
1005	9.95	0.2056	A	0.9563
987	10.13	0.0066	A	0.9563
984.6	10.16	0.1136	A	0.9563
964.8	10.36	5.642	A	0.9563
963.9	10.37	0.7977	A	0.9563
957.6	10.44	0.2455	A	0.9563
954.1	10.48	4.445	A	0.9563
944.2	10.59	2.537	A	0.9563
931.4	10.74	0.7571	A	0.9563
913.1	10.95	0.0109	A	0.9563
903.6	11.07	3.241	A	0.9563
896.3	11.16	2.392	A	0.9563
885.6	11.29	49.12	A	0.9563
881.2	11.35	4.83	A	0.9563
876.7	11.41	7.886	A	0.9563
868.3	11.52	12.31	A	0.9563
862.8	11.59	36.23	A	0.9563
846	11.82	0.4244	A	0.9563
838.5	11.93	5.622	A	0.9563
832.3	12.01	1.473	A	0.9563
825.2	12.12	30.12	A	0.9563
813	12.3	16.22	A	0.9563
786	12.72	2.876	A	0.9563
779.9	12.82	20.91	A	0.9563
777.6	12.86	0.7992	A	0.9563
772.5	12.95	3.122	A	0.9563
764.8	13.07	1.436	A	0.9563
757.9	13.19	5.68	A	0.9563
753.7	13.27	1.268	A	0.9563
748.3	13.36	1.139	A	0.9563
744.7	13.43	5.607	A	0.9563
741.9	13.48	60.12	A	0.9563
729.8	13.7	6.849	A	0.9563
692	14.45	9.355	A	0.9563
683.4	14.63	5.551	A	0.9563
665.6	15.03	10.74	A	0.9563
655.5	15.26	7.244	A	0.9563
641.9	15.58	0.1837	A	0.9563
628.9	15.9	5.223	A	0.9563
595.6	16.79	2.535	A	0.9563
592.2	16.89	3.4	A	0.9563
579.7	17.25	6.373	A	0.9563
575.1	17.39	0.1197	A	0.9563
571.1	17.51	0.726	A	0.9563
552.9	18.09	0.2148	A	0.9563
550	18.18	2.547	A	0.9563
543.2	18.41	4.008	A	0.9563
528	18.94	1.115	A	0.9563
520.2	19.22	0.1652	A	0.9563
513.7	19.47	0.9378	A	0.9563
489.1	20.44	1.456	A	0.9563
473.7	21.11	0.0435	A	0.9563
468.3	21.35	11.45	A	0.9563
441.7	22.64	5.32	A	0.9563
428.2	23.35	2.327	A	0.9563
416.3	24.02	4.253	A	0.9563
412.5	24.24	0.6724	A	0.9563
401	24.94	0.6269	A	0.9563
363.8	27.49	2.108	A	0.9563
341.4	29.29	0.3711	A	0.9563
316.6	31.59	1.53	A	0.9563
309.4	32.32	0.1052	A	0.9563
294.3	33.98	0.1494	A	0.9563
275	36.37	1.628	A	0.9563
258.7	38.65	0.3007	A	0.9563
249	40.16	0.4346	A	0.9563
225.5	44.34	0.6498	A	0.9563
199	50.24	0.1254	A	0.9563
187.2	53.41	0.728	A	0.9563
168.4	59.38	0.1356	A	0.9563
134.5	74.36	1.527	A	0.9563
131.7	75.94	0.0401	A	0.9563
106.6	93.83	0.1245	A	0.9563
79.31	126.1	0.0648	A	0.9563
67.31	148.6	0.3423	A	0.9563
51.36	194.7	0.0607	A	0.9563
48.75	205.1	0.0598	A	0.9563
23.44	426.6	0.0807	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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