NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.191	1.978	A	0.9595
3102	3.224	45.84	A	0.9595
3098	3.228	10.38	A	0.9595
3089	3.237	21.95	A	0.9595
3088	3.238	19	A	0.9595
3078	3.249	9.394	A	0.9595
3077	3.25	47.63	A	0.9595
3072	3.255	79.84	A	0.9595
3071	3.256	45.32	A	0.9595
3069	3.258	50.86	A	0.9595
3062	3.266	8.647	A	0.9595
3061	3.267	6.448	A	0.9595
3056	3.272	6.191	A	0.9595
3053	3.276	7.564	A	0.9595
3051	3.278	3.587	A	0.9595
3051	3.278	3.522	A	0.9595
3050	3.279	7.365	A	0.9595
3047	3.281	6.24	A	0.9595
3044	3.285	8.843	A	0.9595
1601	6.247	4.517	A	0.9523
1592	6.282	0.4522	A	0.9523
1582	6.32	2.752	A	0.9523
1582	6.323	1.358	A	0.9523
1576	6.346	0.4832	A	0.9523
1541	6.489	9.722	A	0.9523
1534	6.517	2.446	A	0.9523
1532	6.527	1.468	A	0.9523
1527	6.55	1.3	A	0.9523
1510	6.622	8.427	A	0.9523
1495	6.688	1.753	A	0.9523
1483	6.743	7.114	A	0.9523
1472	6.791	15	A	0.9523
1461	6.842	14.73	A	0.9523
1446	6.915	2.898	A	0.9523
1437	6.957	6.851	A	0.9523
1430	6.994	4.544	A	0.9523
1414	7.071	0.6092	A	0.9523
1412	7.081	0.7861	A	0.9523
1411	7.085	2.153	A	0.9523
1378	7.259	6.729	A	0.9523
1376	7.268	2.138	A	0.9523
1349	7.411	0.3965	A	0.9523
1341	7.459	1.76	A	0.9523
1337	7.481	2.709	A	0.9523
1332	7.507	5.88	A	0.9523
1318	7.586	0.9808	A	0.9523
1314	7.61	0.8802	A	0.9523
1305	7.664	0.7253	A	0.9523
1293	7.736	1.488	A	0.9523
1289	7.76	1.321	A	0.9523
1269	7.881	0.9733	A	0.9523
1265	7.906	3.462	A	0.9523
1256	7.963	1.342	A	0.9523
1227	8.148	4.468	A	0.9523
1223	8.178	5.509	A	0.9523
1214	8.24	1.013	A	0.9523
1206	8.294	1.503	A	0.9523
1200	8.331	2.627	A	0.9523
1196	8.36	1.05	A	0.9523
1183	8.45	4.915	A	0.9523
1175	8.512	0.6206	A	0.9523
1170	8.548	0.0131	A	0.9523
1163	8.598	0.2063	A	0.9523
1158	8.637	2.982	A	0.9523
1144	8.74	0.2713	A	0.9523
1133	8.824	0.3101	A	0.9523
1103	9.064	1.232	A	0.9523
1082	9.245	1.376	A	0.9523
1080	9.259	0.0135	A	0.9523
1059	9.444	0.3373	A	0.9563
1036	9.652	2.565	A	0.9563
1027	9.737	2.936	A	0.9563
1002	9.982	0.2535	A	0.9563
986.2	10.14	0.0111	A	0.9563
982.3	10.18	0.0488	A	0.9563
972.1	10.29	0.7386	A	0.9563
971.7	10.29	0.6863	A	0.9563
968.2	10.33	0.1281	A	0.9563
966.3	10.35	0.8352	A	0.9563
948	10.55	0.975	A	0.9563
942.2	10.61	4.898	A	0.9563
933.5	10.71	0.5589	A	0.9563
931.1	10.74	0.3146	A	0.9563
895.8	11.16	45.5	A	0.9563
885.4	11.29	27	A	0.9563
879.6	11.37	1.167	A	0.9563
873.5	11.45	9.525	A	0.9563
868.4	11.52	2.914	A	0.9563
867.4	11.53	0.3142	A	0.9563
852.6	11.73	0.569	A	0.9563
848.3	11.79	20.23	A	0.9563
844.1	11.85	3.616	A	0.9563
812.8	12.3	14.84	A	0.9563
802.1	12.47	15.81	A	0.9563
797.2	12.54	2.096	A	0.9563
781.1	12.8	7.836	A	0.9563
779.9	12.82	0.8792	A	0.9563
769	13	2.613	A	0.9563
768.1	13.02	23.76	A	0.9563
745.2	13.42	25.73	A	0.9563
744.2	13.44	52.62	A	0.9563
740.4	13.51	17.7	A	0.9563
737.6	13.56	0.6157	A	0.9563
734.1	13.62	1.706	A	0.9563
721.6	13.86	0.6597	A	0.9563
695.1	14.39	5.088	A	0.9563
677.2	14.77	0.4873	A	0.9563
665.3	15.03	0.6845	A	0.9563
648.4	15.42	0.3506	A	0.9563
641.7	15.58	1.758	A	0.9563
628.1	15.92	4.554	A	0.9563
609.2	16.42	5.725	A	0.9563
593	16.86	0.5111	A	0.9563
590.8	16.93	2.169	A	0.9563
577.5	17.32	5.067	A	0.9563
571.1	17.51	4.205	A	0.9563
554.4	18.04	3.605	A	0.9563
535.7	18.67	0.9756	A	0.9563
531.4	18.82	0.1316	A	0.9563
524.4	19.07	0.1795	A	0.9563
510.5	19.59	3.12	A	0.9563
502.3	19.91	1.483	A	0.9563
495.2	20.19	0.4466	A	0.9563
488.2	20.48	0.1101	A	0.9563
479.8	20.84	2.557	A	0.9563
440.1	22.72	4.675	A	0.9563
427.3	23.4	3.328	A	0.9563
415.1	24.09	0.7323	A	0.9563
413.5	24.18	0.7559	A	0.9563
386.1	25.9	0.6806	A	0.9563
361.5	27.66	2.353	A	0.9563
355.5	28.13	1.028	A	0.9563
325.2	30.75	0.0484	A	0.9563
311.1	32.14	0.0286	A	0.9563
303.5	32.95	0.2481	A	0.9563
271.4	36.84	0.3128	A	0.9563
268.8	37.2	0.6913	A	0.9563
243.9	41	2.885	A	0.9563
234.6	42.62	0.2238	A	0.9563
219.3	45.6	0.4142	A	0.9563
173.9	57.51	0.053	A	0.9563
168.4	59.39	0.1189	A	0.9563
134.1	74.55	0.5047	A	0.9563
114.1	87.65	0.1487	A	0.9563
104.5	95.72	1.223	A	0.9563
81.85	122.2	0.0144	A	0.9563
69.1	144.7	0.5305	A	0.9563
48.47	206.3	0.0762	A	0.9563
34.57	289.2	0.0859	A	0.9563
26.11	383	0.0055	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