NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	2.739	A	0.9595
3113	3.213	6.647	A	0.9595
3107	3.219	42.76	A	0.9595
3094	3.232	10.79	A	0.9595
3089	3.237	10.36	A	0.9595
3080	3.247	68.97	A	0.9595
3079	3.248	52.73	A	0.9595
3073	3.254	31.19	A	0.9595
3071	3.256	57.26	A	0.9595
3062	3.266	15.39	A	0.9595
3061	3.266	22.8	A	0.9595
3055	3.273	7.588	A	0.9595
3055	3.274	4.545	A	0.9595
3054	3.274	22.08	A	0.9595
3053	3.275	2.131	A	0.9595
3052	3.277	6.53	A	0.9595
3050	3.279	0.7821	A	0.9595
3049	3.28	5.413	A	0.9595
3045	3.284	9.464	A	0.9595
1600	6.251	3.365	A	0.9523
1595	6.268	2.364	A	0.9523
1586	6.306	3.865	A	0.9523
1582	6.322	0.602	A	0.9523
1571	6.365	2.674	A	0.9523
1538	6.504	3.035	A	0.9523
1532	6.528	9.162	A	0.9523
1529	6.541	7.474	A	0.9523
1512	6.614	4.195	A	0.9523
1511	6.617	4.215	A	0.9523
1505	6.643	5.895	A	0.9523
1492	6.704	12.6	A	0.9523
1470	6.803	12.45	A	0.9523
1458	6.857	1.099	A	0.9523
1447	6.913	0.6529	A	0.9523
1437	6.959	0.8962	A	0.9523
1428	7.002	2.446	A	0.9523
1422	7.034	6.107	A	0.9523
1417	7.059	6.258	A	0.9523
1407	7.107	1.511	A	0.9523
1381	7.241	4.491	A	0.9523
1362	7.344	0.9695	A	0.9523
1357	7.371	1.476	A	0.9523
1346	7.428	1.849	A	0.9523
1342	7.452	3.844	A	0.9523
1335	7.488	3.324	A	0.9523
1335	7.49	0.4825	A	0.9523
1314	7.613	1.421	A	0.9523
1305	7.665	2.412	A	0.9523
1299	7.7	2.489	A	0.9523
1284	7.787	1.668	A	0.9523
1263	7.915	0.5425	A	0.9523
1261	7.929	0.232	A	0.9523
1251	7.995	4.394	A	0.9523
1233	8.112	4.575	A	0.9523
1229	8.139	5.183	A	0.9523
1215	8.23	2.928	A	0.9523
1210	8.262	0.3677	A	0.9523
1195	8.37	4.134	A	0.9523
1189	8.411	1.59	A	0.9523
1181	8.47	0.8804	A	0.9523
1179	8.483	1.042	A	0.9523
1172	8.534	1.166	A	0.9523
1170	8.546	3.753	A	0.9523
1161	8.613	1.275	A	0.9523
1145	8.734	0.5984	A	0.9523
1135	8.81	1.727	A	0.9523
1116	8.964	1.315	A	0.9523
1090	9.171	2.45	A	0.9523
1072	9.333	0.9185	A	0.9523
1047	9.55	0.2119	A	0.9563
1038	9.637	0.7972	A	0.9563
1030	9.71	3.111	A	0.9563
1009	9.912	0.5859	A	0.9563
986.1	10.14	0.0736	A	0.9563
984.3	10.16	0.402	A	0.9563
978.3	10.22	0.6328	A	0.9563
969.8	10.31	0.4694	A	0.9563
965.7	10.36	0.3029	A	0.9563
964	10.37	0.3062	A	0.9563
957.7	10.44	0.482	A	0.9563
941.7	10.62	4.019	A	0.9563
926.3	10.8	5.855	A	0.9563
893.8	11.19	45.55	A	0.9563
891	11.22	2.756	A	0.9563
890.3	11.23	3.991	A	0.9563
882.5	11.33	8.42	A	0.9563
872.2	11.47	1.642	A	0.9563
863.7	11.58	3.513	A	0.9563
862.3	11.6	3.481	A	0.9563
849.9	11.77	33.29	A	0.9563
821.2	12.18	12.2	A	0.9563
817.9	12.23	22.05	A	0.9563
811.4	12.32	2.018	A	0.9563
809	12.36	7.777	A	0.9563
804.6	12.43	3.741	A	0.9563
794.3	12.59	0.7755	A	0.9563
786.4	12.72	8.898	A	0.9563
772.1	12.95	2.332	A	0.9563
767.6	13.03	0.7418	A	0.9563
757.5	13.2	87.27	A	0.9563
749.8	13.34	5.531	A	0.9563
748.1	13.37	23.45	A	0.9563
737.2	13.56	9.01	A	0.9563
724.9	13.8	0.489	A	0.9563
712.1	14.04	3.537	A	0.9563
694.5	14.4	12.69	A	0.9563
671.8	14.88	0.7717	A	0.9563
663.9	15.06	0.9719	A	0.9563
640.5	15.61	1.226	A	0.9563
637.2	15.69	0.949	A	0.9563
626.7	15.96	0.6438	A	0.9563
605.8	16.51	4.604	A	0.9563
583.8	17.13	1.323	A	0.9563
578.5	17.29	2.093	A	0.9563
574.2	17.42	2.685	A	0.9563
557.5	17.94	0.2792	A	0.9563
540.8	18.49	2.933	A	0.9563
534.8	18.7	4.346	A	0.9563
525.1	19.04	0.4513	A	0.9563
521.4	19.18	4.465	A	0.9563
507	19.72	2.305	A	0.9563
494.3	20.23	3.562	A	0.9563
491.2	20.36	0.4329	A	0.9563
481.9	20.75	0.6309	A	0.9563
474.2	21.09	1.102	A	0.9563
464	21.55	2.054	A	0.9563
441.1	22.67	3.419	A	0.9563
436	22.94	2.447	A	0.9563
431.8	23.16	4.774	A	0.9563
398.6	25.09	0.8556	A	0.9563
385.6	25.93	0.5397	A	0.9563
352.7	28.35	0.8873	A	0.9563
325.3	30.75	0.0337	A	0.9563
314.8	31.77	0.362	A	0.9563
300.8	33.25	1.571	A	0.9563
278.7	35.89	0.3929	A	0.9563
264.6	37.79	0.4535	A	0.9563
233.3	42.87	1.454	A	0.9563
211.5	47.27	1.319	A	0.9563
206.6	48.4	2.277	A	0.9563
184.7	54.15	0.8846	A	0.9563
177	56.5	0.6712	A	0.9563
146.7	68.16	0.5988	A	0.9563
121.1	82.59	0.3102	A	0.9563
111.7	89.55	0.0881	A	0.9563
87.66	114.1	0.5216	A	0.9563
63.29	158	0.0184	A	0.9563
44.72	223.6	0.0361	A	0.9563
32.32	309.4	0.0091	A	0.9563
26.4	378.8	0.1042	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