NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3115	3.21	6.597	A	0.9595
3101	3.225	2.859	A	0.9595
3097	3.229	38.64	A	0.9595
3084	3.242	47.68	A	0.9595
3083	3.243	51.24	A	0.9595
3083	3.243	10.48	A	0.9595
3081	3.246	69	A	0.9595
3076	3.252	33.57	A	0.9595
3071	3.257	29.1	A	0.9595
3068	3.259	45.87	A	0.9595
3067	3.261	1.258	A	0.9595
3062	3.266	5.053	A	0.9595
3062	3.266	16.63	A	0.9595
3053	3.275	2.228	A	0.9595
3051	3.277	3.047	A	0.9595
3051	3.278	5.367	A	0.9595
3049	3.28	8.994	A	0.9595
3048	3.28	0.9087	A	0.9595
3046	3.283	6.63	A	0.9595
1598	6.259	3.717	A	0.9523
1591	6.284	2.146	A	0.9523
1585	6.307	2.63	A	0.9523
1580	6.328	3.355	A	0.9523
1570	6.371	1.561	A	0.9523
1535	6.514	7.548	A	0.9523
1531	6.532	2.509	A	0.9523
1527	6.549	1.902	A	0.9523
1513	6.61	11.38	A	0.9523
1512	6.615	2.63	A	0.9523
1495	6.689	1.865	A	0.9523
1482	6.748	4.072	A	0.9523
1471	6.799	13.86	A	0.9523
1460	6.848	3.454	A	0.9523
1459	6.855	3.18	A	0.9523
1439	6.948	13.32	A	0.9523
1428	7.003	3.118	A	0.9523
1419	7.05	2.438	A	0.9523
1409	7.095	6.428	A	0.9523
1386	7.214	0.6224	A	0.9523
1374	7.28	0.8213	A	0.9523
1369	7.303	1.346	A	0.9523
1357	7.371	0.6418	A	0.9523
1348	7.421	1.335	A	0.9523
1340	7.463	0.0925	A	0.9523
1329	7.522	0.2431	A	0.9523
1319	7.583	1.218	A	0.9523
1316	7.599	2.023	A	0.9523
1310	7.632	4.747	A	0.9523
1295	7.719	2.214	A	0.9523
1283	7.792	2.416	A	0.9523
1274	7.852	0.1098	A	0.9523
1268	7.885	3.617	A	0.9523
1249	8.005	3.059	A	0.9523
1246	8.023	4.183	A	0.9523
1220	8.197	1.283	A	0.9523
1217	8.218	3.745	A	0.9523
1210	8.266	3.319	A	0.9523
1193	8.38	0.5286	A	0.9523
1191	8.399	2.046	A	0.9523
1175	8.508	0.8211	A	0.9523
1171	8.54	0.5086	A	0.9523
1166	8.58	0.1125	A	0.9523
1162	8.606	0.9759	A	0.9523
1157	8.641	4.948	A	0.9523
1143	8.746	1.191	A	0.9523
1138	8.788	0.3334	A	0.9523
1114	8.978	3.24	A	0.9523
1082	9.244	0.3262	A	0.9523
1066	9.382	0.0584	A	0.9523
1048	9.545	3.321	A	0.9563
1028	9.73	2.92	A	0.9563
1014	9.858	2.187	A	0.9563
1007	9.932	1.812	A	0.9563
994.6	10.05	0.6001	A	0.9563
985.7	10.15	0.0006	A	0.9563
981.2	10.19	0.012	A	0.9563
970.1	10.31	0.246	A	0.9563
957.5	10.44	0.707	A	0.9563
952.7	10.5	4.82	A	0.9563
946.9	10.56	0.3579	A	0.9563
941.7	10.62	3.224	A	0.9563
920.3	10.87	3.868	A	0.9563
908.3	11.01	1.826	A	0.9563
898.8	11.13	3.66	A	0.9563
891.9	11.21	13.72	A	0.9563
882.3	11.33	65.93	A	0.9563
880.1	11.36	0.6863	A	0.9563
870.1	11.49	1.221	A	0.9563
861	11.61	15.57	A	0.9563
849.1	11.78	0.5006	A	0.9563
846.4	11.81	0.3977	A	0.9563
842.5	11.87	3.896	A	0.9563
824.2	12.13	1.223	A	0.9563
804.8	12.43	31.3	A	0.9563
784	12.76	1.581	A	0.9563
781.3	12.8	4.556	A	0.9563
775.3	12.9	1.256	A	0.9563
768.9	13.01	2.59	A	0.9563
754.8	13.25	14.23	A	0.9563
750.7	13.32	32.01	A	0.9563
748.7	13.36	14.04	A	0.9563
743.3	13.45	12.08	A	0.9563
740.3	13.51	37.34	A	0.9563
737.4	13.56	0.6323	A	0.9563
734.8	13.61	4.681	A	0.9563
707	14.14	0.473	A	0.9563
677	14.77	0.5847	A	0.9563
666.2	15.01	8.458	A	0.9563
664.7	15.04	6.201	A	0.9563
642.7	15.56	3.299	A	0.9563
635.6	15.73	1.89	A	0.9563
611.2	16.36	1.027	A	0.9563
596.2	16.77	1.946	A	0.9563
591.4	16.91	1.138	A	0.9563
589.1	16.97	6.111	A	0.9563
558.1	17.92	0.7725	A	0.9563
548.9	18.22	0.7587	A	0.9563
538.4	18.57	2.103	A	0.9563
530.2	18.86	2.821	A	0.9563
525.8	19.02	1.835	A	0.9563
521.9	19.16	2.414	A	0.9563
511.8	19.54	2.116	A	0.9563
503.9	19.85	1.829	A	0.9563
470.8	21.24	7.941	A	0.9563
465.4	21.49	6.201	A	0.9563
459.8	21.75	11.04	A	0.9563
432.2	23.14	0.0422	A	0.9563
422.5	23.67	0.814	A	0.9563
417.3	23.96	0.0589	A	0.9563
393.3	25.42	0.9298	A	0.9563
347.7	28.76	0.212	A	0.9563
329.2	30.37	0.7569	A	0.9563
313.8	31.87	1.054	A	0.9563
310.5	32.2	0.1735	A	0.9563
297.8	33.58	0.4223	A	0.9563
281	35.59	0.093	A	0.9563
252.2	39.65	0.1654	A	0.9563
240.6	41.56	0.1476	A	0.9563
214	46.73	0.1696	A	0.9563
196.7	50.85	0.3616	A	0.9563
172.5	57.99	1.003	A	0.9563
162.5	61.54	0.2231	A	0.9563
137.4	72.77	0.2468	A	0.9563
112	89.27	0.519	A	0.9563
106.6	93.8	0.0376	A	0.9563
82.57	121.1	0.1138	A	0.9563
68.54	145.9	0.0776	A	0.9563
50.86	196.6	0.4265	A	0.9563
38.81	257.7	0.0238	A	0.9563
29.65	337.3	0.1058	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