NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3122	3.203	5.584	A	0.9595
3120	3.205	15.19	A	0.9595
3104	3.222	6.513	A	0.9595
3101	3.224	52.98	A	0.9595
3093	3.233	34.18	A	0.9595
3088	3.238	13.36	A	0.9595
3088	3.239	20.41	A	0.9595
3081	3.246	64.6	A	0.9595
3078	3.249	17.1	A	0.9595
3078	3.249	8.116	A	0.9595
3072	3.255	51.78	A	0.9595
3071	3.257	27.03	A	0.9595
3062	3.266	6.481	A	0.9595
3062	3.266	21.24	A	0.9595
3059	3.269	2.464	A	0.9595
3055	3.273	11.82	A	0.9595
3054	3.274	3.839	A	0.9595
3051	3.277	2.194	A	0.9595
3050	3.279	0.7961	A	0.9595
1591	6.285	1.185	A	0.9523
1583	6.318	4.905	A	0.9523
1581	6.325	0.8769	A	0.9523
1578	6.339	1.619	A	0.9523
1546	6.469	7.966	A	0.9523
1538	6.5	1.501	A	0.9523
1535	6.513	0.5869	A	0.9523
1527	6.547	4.353	A	0.9523
1517	6.592	1.649	A	0.9523
1510	6.624	2.427	A	0.9523
1493	6.699	13.74	A	0.9523
1481	6.752	4.084	A	0.9523
1474	6.783	16.46	A	0.9523
1464	6.829	9.187	A	0.9523
1448	6.908	2.73	A	0.9523
1443	6.932	3.806	A	0.9523
1432	6.982	1.995	A	0.9523
1419	7.047	2.292	A	0.9523
1415	7.065	6.598	A	0.9523
1387	7.207	7.965	A	0.9523
1380	7.244	4.543	A	0.9523
1349	7.412	2.549	A	0.9523
1343	7.444	0.5789	A	0.9523
1339	7.471	0.1686	A	0.9523
1335	7.491	0.6846	A	0.9523
1325	7.546	5.472	A	0.9523
1316	7.601	0.8921	A	0.9523
1304	7.668	0.729	A	0.9523
1296	7.716	1.395	A	0.9523
1294	7.727	0.473	A	0.9523
1275	7.846	3.166	A	0.9523
1264	7.913	4.004	A	0.9523
1255	7.97	0.8195	A	0.9523
1238	8.079	1.546	A	0.9523
1227	8.149	0.4618	A	0.9523
1219	8.204	3.819	A	0.9523
1204	8.302	0.5372	A	0.9523
1203	8.316	0.5596	A	0.9523
1200	8.33	4.463	A	0.9523
1185	8.44	0.1546	A	0.9523
1176	8.501	0.3171	A	0.9523
1173	8.523	3.227	A	0.9523
1169	8.551	1.128	A	0.9523
1165	8.584	0.3109	A	0.9523
1147	8.722	4.692	A	0.9523
1135	8.808	0.1201	A	0.9523
1117	8.954	0.4511	A	0.9523
1097	9.115	0.6352	A	0.9523
1080	9.258	0.7984	A	0.9523
1072	9.331	0.7786	A	0.9523
1056	9.467	1.864	A	0.9563
1045	9.569	2.031	A	0.9563
1028	9.726	2.406	A	0.9563
1027	9.739	3.612	A	0.9563
1005	9.954	0.4718	A	0.9563
991.7	10.08	1.588	A	0.9563
984.1	10.16	0.2683	A	0.9563
982.1	10.18	0.0216	A	0.9563
967.6	10.33	1.731	A	0.9563
966.3	10.35	0.7226	A	0.9563
961.6	10.4	0.9767	A	0.9563
957.5	10.44	0.2458	A	0.9563
948.8	10.54	3.021	A	0.9563
942.4	10.61	2.647	A	0.9563
935.3	10.69	0.235	A	0.9563
897.3	11.14	11.72	A	0.9563
880.7	11.35	6.205	A	0.9563
878.9	11.38	1.94	A	0.9563
872.8	11.46	1.228	A	0.9563
867.6	11.53	3.887	A	0.9563
852.3	11.73	0.6322	A	0.9563
847.5	11.8	0.8342	A	0.9563
841	11.89	31.05	A	0.9563
828.8	12.07	13.11	A	0.9563
824.3	12.13	13.53	A	0.9563
801.4	12.48	3.32	A	0.9563
796.1	12.56	0.6805	A	0.9563
788.1	12.69	1.714	A	0.9563
767.7	13.03	92.56	A	0.9563
757.8	13.2	46.31	A	0.9563
750.2	13.33	3.432	A	0.9563
746.1	13.4	15.44	A	0.9563
743.1	13.46	19.11	A	0.9563
739.3	13.53	2.55	A	0.9563
732.8	13.65	2.083	A	0.9563
701.5	14.25	0.1704	A	0.9563
691.2	14.47	6.892	A	0.9563
676.9	14.77	2.592	A	0.9563
667	14.99	6.104	A	0.9563
661.5	15.12	0.4759	A	0.9563
643.2	15.55	3.928	A	0.9563
626.8	15.95	4.709	A	0.9563
622.9	16.05	0.7353	A	0.9563
602.7	16.59	2.423	A	0.9563
598.1	16.72	1.891	A	0.9563
586.3	17.06	0.7568	A	0.9563
578.7	17.28	11.62	A	0.9563
560.7	17.83	12.18	A	0.9563
539.2	18.55	0.2597	A	0.9563
537.2	18.61	3.307	A	0.9563
532.6	18.78	0.1878	A	0.9563
513.3	19.48	1.175	A	0.9563
500.4	19.98	1.564	A	0.9563
494.3	20.23	0.6601	A	0.9563
483.9	20.66	2.146	A	0.9563
461.8	21.66	1.662	A	0.9563
450.6	22.19	2.123	A	0.9563
437	22.88	0.2682	A	0.9563
421.9	23.7	3.92	A	0.9563
407.1	24.56	1.344	A	0.9563
389.7	25.66	0.1012	A	0.9563
377.3	26.5	0.009	A	0.9563
343.5	29.11	0.5126	A	0.9563
316.4	31.61	0.3737	A	0.9563
307.8	32.49	0.7218	A	0.9563
285.8	35	0.1921	A	0.9563
271.4	36.84	0.8625	A	0.9563
255.4	39.15	0.1513	A	0.9563
251.2	39.81	0.3178	A	0.9563
213.3	46.88	0.2925	A	0.9563
203.9	49.04	2.065	A	0.9563
193.9	51.58	0.4536	A	0.9563
169.6	58.95	0.2557	A	0.9563
130.5	76.65	0.4532	A	0.9563
120	83.36	0.1932	A	0.9563
100.4	99.65	0.4143	A	0.9563
88.98	112.4	0.1295	A	0.9563
77.1	129.7	0.4792	A	0.9563
63.78	156.8	0.0957	A	0.9563
35.81	279.3	0.165	A	0.9563
31.44	318.1	0.013	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