NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3128	3.196	14.62	A	0.9595
3115	3.21	6.126	A	0.9595
3102	3.224	30.46	A	0.9595
3100	3.226	3.373	A	0.9595
3093	3.233	3.062	A	0.9595
3090	3.237	49.06	A	0.9595
3082	3.245	1.039	A	0.9595
3081	3.246	65.69	A	0.9595
3079	3.248	86.33	A	0.9595
3078	3.249	10.79	A	0.9595
3070	3.257	44.75	A	0.9595
3062	3.266	6.508	A	0.9595
3062	3.266	10.51	A	0.9595
3062	3.266	18.26	A	0.9595
3055	3.273	10.84	A	0.9595
3051	3.277	3.119	A	0.9595
3051	3.278	6.293	A	0.9595
3050	3.278	1.135	A	0.9595
3048	3.281	1.308	A	0.9595
1592	6.283	0.9364	A	0.9523
1589	6.293	3.205	A	0.9523
1584	6.312	1.4	A	0.9523
1581	6.325	2.579	A	0.9523
1576	6.346	4.342	A	0.9523
1536	6.509	2.858	A	0.9523
1531	6.533	5.462	A	0.9523
1528	6.545	1.468	A	0.9523
1519	6.584	2.617	A	0.9523
1509	6.626	9.891	A	0.9523
1497	6.678	2.159	A	0.9523
1492	6.701	8.707	A	0.9523
1470	6.802	20.18	A	0.9523
1462	6.841	7.327	A	0.9523
1454	6.878	3.459	A	0.9523
1438	6.954	2.429	A	0.9523
1427	7.006	3.548	A	0.9523
1426	7.01	2.978	A	0.9523
1412	7.084	2.603	A	0.9523
1398	7.151	4.748	A	0.9523
1384	7.225	2.562	A	0.9523
1374	7.276	1.745	A	0.9523
1356	7.374	1.173	A	0.9523
1342	7.453	0.171	A	0.9523
1335	7.49	1.07	A	0.9523
1330	7.519	0.3227	A	0.9523
1324	7.554	1.252	A	0.9523
1315	7.604	0.6282	A	0.9523
1309	7.638	5.504	A	0.9523
1299	7.696	2.278	A	0.9523
1275	7.846	3.793	A	0.9523
1265	7.907	2.234	A	0.9523
1253	7.984	3.148	A	0.9523
1243	8.042	0.2648	A	0.9523
1241	8.055	2.43	A	0.9523
1224	8.172	5.616	A	0.9523
1215	8.233	0.8268	A	0.9523
1209	8.27	5.554	A	0.9523
1195	8.365	0.673	A	0.9523
1186	8.43	0.1585	A	0.9523
1180	8.474	1.898	A	0.9523
1170	8.547	3.382	A	0.9523
1167	8.566	0.1518	A	0.9523
1160	8.623	0.6982	A	0.9523
1159	8.632	3.6	A	0.9523
1153	8.677	1.437	A	0.9523
1140	8.771	0.1274	A	0.9523
1107	9.033	0.8623	A	0.9523
1077	9.284	0.0642	A	0.9523
1075	9.304	0.3716	A	0.9523
1048	9.544	2.637	A	0.9563
1033	9.681	4.386	A	0.9563
1028	9.724	4.073	A	0.9563
1015	9.854	0.9099	A	0.9563
994.2	10.06	0.5244	A	0.9563
985	10.15	0.0732	A	0.9563
981.3	10.19	0.0199	A	0.9563
970.1	10.31	0.2727	A	0.9563
958.7	10.43	0.3131	A	0.9563
957.2	10.45	0.9398	A	0.9563
951.7	10.51	1.563	A	0.9563
941.9	10.62	5.055	A	0.9563
940.7	10.63	0.1316	A	0.9563
935.2	10.69	0.6272	A	0.9563
910.1	10.99	4.58	A	0.9563
894.7	11.18	13.81	A	0.9563
877.7	11.39	3.866	A	0.9563
870.8	11.48	2.221	A	0.9563
864.5	11.57	8.661	A	0.9563
856.8	11.67	12.73	A	0.9563
851.7	11.74	19.94	A	0.9563
845.6	11.83	1.761	A	0.9563
837.8	11.94	0.5592	A	0.9563
813.4	12.29	69.64	A	0.9563
807.3	12.39	8.631	A	0.9563
798.8	12.52	5.944	A	0.9563
781.5	12.8	1.536	A	0.9563
774.1	12.92	0.1421	A	0.9563
772.7	12.94	2.108	A	0.9563
764	13.09	2.869	A	0.9563
751.2	13.31	87.81	A	0.9563
744.4	13.43	17	A	0.9563
742.3	13.47	6.559	A	0.9563
737.7	13.56	2.652	A	0.9563
734.9	13.61	1.361	A	0.9563
730.4	13.69	0.2961	A	0.9563
691.2	14.47	8.455	A	0.9563
680.5	14.7	0.1916	A	0.9563
663.4	15.07	9.275	A	0.9563
658.2	15.19	1.996	A	0.9563
652.5	15.33	0.7904	A	0.9563
615.7	16.24	3.862	A	0.9563
603.8	16.56	4.892	A	0.9563
593	16.86	2.132	A	0.9563
591.6	16.9	0.8692	A	0.9563
585.2	17.09	8.287	A	0.9563
558.2	17.91	0.7898	A	0.9563
545.7	18.33	4.219	A	0.9563
544.1	18.38	2.093	A	0.9563
533.8	18.73	0.4903	A	0.9563
526.1	19.01	2.797	A	0.9563
522	19.16	0.3332	A	0.9563
516.9	19.35	0.7638	A	0.9563
509.7	19.62	1.693	A	0.9563
491.8	20.33	0.3492	A	0.9563
454.6	22	11.57	A	0.9563
447.4	22.35	10.26	A	0.9563
442.4	22.6	0.1511	A	0.9563
423.3	23.63	0.2303	A	0.9563
409.9	24.4	1.154	A	0.9563
399.3	25.04	0.8937	A	0.9563
356.3	28.07	0.3991	A	0.9563
331	30.21	0.4818	A	0.9563
322.4	31.02	1.074	A	0.9563
303.7	32.93	0.5445	A	0.9563
288.2	34.7	0.1871	A	0.9563
277.1	36.08	0.2372	A	0.9563
250.7	39.89	0.799	A	0.9563
233.6	42.8	0.5065	A	0.9563
211.2	47.35	0.9093	A	0.9563
192.2	52.03	0.4514	A	0.9563
167.7	59.62	0.1532	A	0.9563
155.8	64.2	0.1242	A	0.9563
129.4	77.3	0.4331	A	0.9563
116.1	86.11	0.2796	A	0.9563
107.1	93.34	0.1971	A	0.9563
85.79	116.6	0.2527	A	0.9563
66.21	151	0.1464	A	0.9563
51.78	193.1	0.4082	A	0.9563
38.98	256.6	0.0345	A	0.9563
24.26	412.2	0.0354	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