NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3121	3.204	10.13	A	0.9595
3118	3.208	15.91	A	0.9595
3107	3.218	4.243	A	0.9595
3095	3.231	3.603	A	0.9595
3089	3.238	19.01	A	0.9595
3081	3.245	62.9	A	0.9595
3080	3.247	82.95	A	0.9595
3071	3.256	41.12	A	0.9595
3071	3.256	54.84	A	0.9595
3062	3.265	12.29	A	0.9595
3062	3.266	16.28	A	0.9595
3056	3.272	20.55	A	0.9595
3056	3.273	13.94	A	0.9595
3054	3.274	6.393	A	0.9595
3053	3.275	0.8761	A	0.9595
3051	3.277	9.789	A	0.9595
3051	3.278	4.859	A	0.9595
3048	3.28	1.086	A	0.9595
3047	3.282	2.578	A	0.9595
1601	6.247	3.167	A	0.9523
1588	6.296	3.03	A	0.9523
1583	6.316	1.254	A	0.9523
1574	6.355	0.2285	A	0.9523
1558	6.419	2.8	A	0.9523
1556	6.426	5.272	A	0.9523
1537	6.507	2.582	A	0.9523
1528	6.546	1.109	A	0.9523
1517	6.59	7.504	A	0.9523
1502	6.657	7.471	A	0.9523
1494	6.695	10.57	A	0.9523
1490	6.71	1.287	A	0.9523
1479	6.762	8.935	A	0.9523
1462	6.84	5.282	A	0.9523
1447	6.91	0.3624	A	0.9523
1443	6.929	19.21	A	0.9523
1427	7.007	3.516	A	0.9523
1419	7.049	1.267	A	0.9523
1414	7.072	0.6988	A	0.9523
1411	7.088	12.42	A	0.9523
1381	7.244	0.5103	A	0.9523
1374	7.276	1.98	A	0.9523
1349	7.414	4.519	A	0.9523
1347	7.426	1.413	A	0.9523
1336	7.484	2.643	A	0.9523
1330	7.517	2.074	A	0.9523
1322	7.564	0.1034	A	0.9523
1317	7.592	1.396	A	0.9523
1307	7.65	0.3895	A	0.9523
1291	7.746	0.0441	A	0.9523
1282	7.803	4.885	A	0.9523
1279	7.816	0.3521	A	0.9523
1259	7.942	1.874	A	0.9523
1250	7.998	0.9202	A	0.9523
1228	8.144	16.26	A	0.9523
1218	8.208	1.806	A	0.9523
1214	8.237	0.6067	A	0.9523
1211	8.258	1.799	A	0.9523
1192	8.39	0.0122	A	0.9523
1187	8.425	0.4595	A	0.9523
1183	8.455	2.543	A	0.9523
1177	8.496	4.236	A	0.9523
1172	8.534	1.696	A	0.9523
1168	8.564	0.9731	A	0.9523
1157	8.643	0.872	A	0.9523
1156	8.649	1.24	A	0.9523
1123	8.902	0.7609	A	0.9523
1121	8.921	1.715	A	0.9523
1088	9.193	0.1557	A	0.9523
1082	9.245	2.154	A	0.9523
1068	9.364	0.7137	A	0.9523
1043	9.592	1.787	A	0.9563
1036	9.653	3.392	A	0.9563
1007	9.932	0.4384	A	0.9563
986.5	10.14	0.6748	A	0.9563
985.1	10.15	0.3951	A	0.9563
980.6	10.2	2.681	A	0.9563
971.1	10.3	0.9237	A	0.9563
969.4	10.32	0.0008	A	0.9563
962.8	10.39	0.0137	A	0.9563
955.6	10.47	3.588	A	0.9563
948.5	10.54	0.5594	A	0.9563
922.7	10.84	3.048	A	0.9563
894	11.19	35.72	A	0.9563
888.9	11.25	0.7774	A	0.9563
882.5	11.33	3.588	A	0.9563
875.5	11.42	4.913	A	0.9563
868.9	11.51	27.21	A	0.9563
863	11.59	0.9036	A	0.9563
836.7	11.95	13.47	A	0.9563
835.4	11.97	69.72	A	0.9563
832.7	12.01	1.128	A	0.9563
821.6	12.17	8.736	A	0.9563
810.6	12.34	1.465	A	0.9563
803.6	12.44	3.398	A	0.9563
796.6	12.55	6.572	A	0.9563
796	12.56	6.252	A	0.9563
789.6	12.66	4.715	A	0.9563
782	12.79	10.32	A	0.9563
759.5	13.17	3.619	A	0.9563
755.5	13.24	39.07	A	0.9563
752.3	13.29	0.3854	A	0.9563
747.5	13.38	13.93	A	0.9563
744.5	13.43	29.51	A	0.9563
728	13.74	12.07	A	0.9563
714.5	14	4.777	A	0.9563
688	14.54	15.06	A	0.9563
685.6	14.59	1.218	A	0.9563
666	15.01	4.902	A	0.9563
634.6	15.76	3.433	A	0.9563
631.1	15.85	1.777	A	0.9563
623.4	16.04	2.988	A	0.9563
620.3	16.12	1.403	A	0.9563
595.8	16.78	1.994	A	0.9563
580.8	17.22	1.12	A	0.9563
579.9	17.25	0.4373	A	0.9563
556	17.99	4.591	A	0.9563
541.6	18.46	4.742	A	0.9563
530.4	18.85	1.795	A	0.9563
528	18.94	2.244	A	0.9563
515.7	19.39	0.4786	A	0.9563
510.8	19.58	2.965	A	0.9563
498	20.08	0.353	A	0.9563
494.9	20.21	0.7872	A	0.9563
472.1	21.18	0.5327	A	0.9563
467.8	21.37	0.248	A	0.9563
452.1	22.12	1.354	A	0.9563
439.6	22.75	1.892	A	0.9563
428.3	23.35	2.615	A	0.9563
420.9	23.76	1.663	A	0.9563
415.5	24.06	0.4814	A	0.9563
384.2	26.03	1.052	A	0.9563
370.5	26.99	0.7078	A	0.9563
348.5	28.69	4.659	A	0.9563
308.9	32.37	4.631	A	0.9563
295.6	33.83	0.5737	A	0.9563
279	35.84	0.3541	A	0.9563
241.8	41.36	0.5991	A	0.9563
225.7	44.32	0.5803	A	0.9563
219	45.67	0.6387	A	0.9563
208.9	47.86	0.112	A	0.9563
186.6	53.58	1.746	A	0.9563
167.8	59.59	1.085	A	0.9563
134.1	74.55	0.0543	A	0.9563
131.6	76.01	1.362	A	0.9563
108.9	91.81	0.126	A	0.9563
89.56	111.7	0.081	A	0.9563
68.61	145.8	0.0943	A	0.9563
61.54	162.5	0.0893	A	0.9563
26.98	370.6	0.0017	A	0.9563
21.83	458.1	0.0858	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